Cholesteryl Stearate (C45H80O2)

View large 3D structure

BMRB entry bmse000849

Entry DOI: doi:10.13018/BMSE000849
Data source: National Magnetic Facility at Madison - Francisca Jofre, Mark E. Anderson, John L. Markley

NMR-STAR file:

bmse000849.str

NMR-STAR

interactive viewer

Structure file (mol/sdf):

bmse000849.mol

All files for

bmse000849

Time Domain Data:

bmse000849.zip

Sample and instrument details are given with the spectrum

Assigned chemical shifts

Set 1
Sample: 20mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Atom IDAuthor NomenclatureValueAmbiguity Code
C45C342.2881
C41C456.6614
C41C456.0904
C39C549.9844
C39C535.7914
C39C531.8344
C39C528.0174
C42C649.9844
C42C635.7914
C42C631.8344
C42C628.0174
C40C756.6614
C40C756.0904
C33C839.7024
C33C839.5044
C33C838.1424
C33C836.9814
C33C836.1624
C33C831.9384
C33C831.8914
C33C829.7154
C33C829.6774
C33C829.6564
C33C829.5984
C33C829.4664
C33C829.3834
C33C829.2634
C33C829.1094
C33C828.2334
C33C827.7964
C33C825.0684
C33C824.2784
C33C823.8144
C33C822.7104
C33C821.0134
C44C936.5801
C29C1039.7024
C29C1039.5044
C29C1038.1424
C29C1036.9814
C29C1036.1624
C29C1031.9384
C29C1031.8914
C29C1029.7154
C29C1029.6774
C29C1029.6564
C29C1029.5984
C29C1029.4664
C29C1029.3834
C29C1029.2634
C29C1029.1094
C29C1028.2334
C29C1027.7964
C29C1025.0684
C29C1024.2784
C29C1023.8144
C29C1022.7104
C29C1021.0134
C31C1139.7024
C31C1139.5044
C31C1138.1424
C31C1136.9814
C31C1136.1624
C31C1131.9384
C31C1131.8914
C31C1129.7154
C31C1129.6774
C31C1129.6564
C31C1129.5984
C31C1129.4664
C31C1129.3834
C31C1129.2634
C31C1129.1094
C31C1128.2334
C31C1127.7964
C31C1125.0684
C31C1124.2784
C31C1123.8144
C31C1122.7104
C31C1121.0134
C28C1239.7024
C28C1239.5044
C28C1238.1424
C28C1236.9814
C28C1236.1624
C28C1231.9384
C28C1231.8914
C28C1229.7154
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C28C1229.5984
C28C1229.4664
C28C1229.3834
C28C1229.2634
C28C1229.1094
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C28C1227.7964
C28C1225.0684
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C28C1223.8144
C28C1222.7104
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C27C1339.7024
C27C1339.5044
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C27C1336.9814
C27C1336.1624
C27C1331.9384
C27C1331.8914
C27C1329.7154
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C27C1329.6564
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C27C1325.0684
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C27C1322.7104
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C36C1449.9844
C36C1435.7914
C36C1431.8344
C36C1428.0174
C6C1522.8354
C6C1519.3204
C6C1518.7004
C6C1514.1414
C6C1511.8484
C6C1522.5684
C37C16139.7011
C32C1739.7024
C32C1739.5044
C32C1738.1424
C32C1736.9814
C32C1736.1624
C32C1731.9384
C32C1731.8914
C32C1729.7154
C32C1729.6774
C32C1729.6564
C32C1729.5984
C32C1729.4664
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C32C1722.7104
C32C1721.0134
C26C18122.5871
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C34C2038.1424
C34C2036.9814
C34C2036.1624
C34C2031.9384
C34C2031.8914
C34C2029.7154
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C34C2029.6564
C34C2029.5984
C34C2029.4664
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C34C2029.2634
C34C2029.1094
C34C2028.2334
C34C2027.7964
C34C2025.0684
C34C2024.2784
C34C2023.8144
C34C2022.7104
C34C2021.0134
C30C2139.7024
C30C2139.5044
C30C2138.1424
C30C2136.9814
C30C2136.1624
C30C2131.9384
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C30C2129.7154
C30C2129.6774
C30C2129.6564
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C30C2129.4664
C30C2129.3834
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C30C2125.0684
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C30C2122.7104
C30C2121.0134
C24C2239.7024
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C24C2238.1424
C24C2236.9814
C24C2236.1624
C24C2231.9384
C24C2231.8914
C24C2229.7154
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C24C2229.5984
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C38C2373.6631
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C22C2539.7024
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C22C2531.9384
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C22C2529.7154
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C22C2527.7964
C22C2525.0684
C22C2524.2784
C22C2523.8144
C22C2522.7104
C22C2521.0134
C23C2639.7024
C23C2639.5044
C23C2638.1424
C23C2636.9814
C23C2636.1624
C23C2631.9384
C23C2631.8914
C23C2629.7154
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C23C2627.7964
C23C2625.0684
C23C2624.2784
C23C2623.8144
C23C2622.7104
C23C2621.0134
C35C2749.9844
C35C2735.7914
C35C2731.8344
C35C2728.0174
C43C28173.3801
C25C2934.7271
C2C3022.8354
C2C3019.3204
C2C3018.7004
C2C3014.1414
C2C3011.8484
C2C3022.5684
C3C3122.8354
C3C3119.3204
C3C3118.7004
C3C3114.1414
C3C3111.8484
C3C3122.5684
C21C3239.7024
C21C3239.5044
C21C3238.1424
C21C3236.9814
C21C3236.1624
C21C3231.9384
C21C3231.8914
C21C3229.7154
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H119H721.1264
H119H720.9674
H119H721.8444
H119H721.5354
H119H721.2534
H120H732.3074
H120H731.9874
H120H731.1264
H120H730.9674
H120H731.8444
H120H731.5354
H120H731.2534
H111H742.3074
H111H741.9874
H111H741.1264
H111H740.9674
H111H741.8444
H111H741.5354
H111H741.2534
H112H752.3074
H112H751.9874
H112H751.1264
H112H750.9674
H112H751.8444
H112H751.5354
H112H751.2534
H100H762.3074
H100H761.9874
H100H761.1264
H100H760.9674
H100H761.8444
H100H761.5354
H100H761.2534
H101H772.3074
H101H771.9874
H101H771.1264
H101H770.9674
H101H771.8444
H101H771.5354
H101H771.2534
H123H784.6121
H57H791.2784
H57H790.8644
H57H791.4874
H57H791.0194
H57H790.9154
H57H790.8814
H57H790.6784
H58H801.2784
H58H800.8644
H58H801.4874
H58H801.0194
H58H800.9154
H58H800.8814
H58H800.6784
H59H811.2784
H59H810.8644
H59H811.4874
H59H811.0194
H59H810.9154
H59H810.8814
H59H810.6784
H96H822.3074
H96H821.9874
H96H821.1264
H96H820.9674
H96H821.8444
H96H821.5354
H96H821.2534
H97H832.3074
H97H831.9874
H97H831.1264
H97H830.9674
H97H831.8444
H97H831.5354
H97H831.2534
H98H842.3074
H98H841.9874
H98H841.1264
H98H840.9674
H98H841.8444
H98H841.5354
H98H841.2534
H99H852.3074
H99H851.9874
H99H851.1264
H99H850.9674
H99H851.8444
H99H851.5354
H99H851.2534
H102H872.2661
H103H882.2661
H53H891.2784
H53H890.8644
H53H891.4874
H53H891.0194
H53H890.9154
H53H890.8814
H53H890.6784
H56H901.2784
H56H900.8644
H56H901.4874
H56H901.0194
H56H900.9154
H56H900.8814
H56H900.6784
H55H911.2784
H55H910.8644
H55H911.4874
H55H911.0194
H55H910.9154
H55H910.8814
H55H910.6784
H54H921.2784
H54H920.8644
H54H921.4874
H54H921.0194
H54H920.9154
H54H920.8814
H54H920.6784
H51H931.2784
H51H930.8644
H51H931.4874
H51H931.0194
H51H930.9154
H51H930.8814
H51H930.6784
H52H941.2784
H52H940.8644
H52H941.4874
H52H941.0194
H52H940.9154
H52H940.8814
H52H940.6784
H94H952.3074
H94H951.9874
H94H951.1264
H94H950.9674
H94H951.8444
H94H951.5354
H94H951.2534
H95H962.3074
H95H961.9874
H95H961.1264
H95H960.9674
H95H961.8444
H95H961.5354
H95H961.2534
H92H972.3074
H92H971.9874
H92H971.1264
H92H970.9674
H92H971.8444
H92H971.5354
H92H971.2534
H93H982.3074
H93H981.9874
H93H981.1264
H93H980.9674
H93H981.8444
H93H981.5354
H93H981.2534
H90H992.3074
H90H991.9874
H90H991.1264
H90H990.9674
H90H991.8444
H90H991.5354
H90H991.2534
H91H1002.3074
H91H1001.9874
H91H1001.1264
H91H1000.9674
H91H1001.8444
H91H1001.5354
H91H1001.2534
H88H1012.3074
H88H1011.9874
H88H1011.1264
H88H1010.9674
H88H1011.8444
H88H1011.5354
H88H1011.2534
H89H1022.3074
H89H1021.9874
H89H1021.1264
H89H1020.9674
H89H1021.8444
H89H1021.5354
H89H1021.2534
H86H1032.3074
H86H1031.9874
H86H1031.1264
H86H1030.9674
H86H1031.8444
H86H1031.5354
H86H1031.2534
H87H1042.3074
H87H1041.9874
H87H1041.1264
H87H1040.9674
H87H1041.8444
H87H1041.5354
H87H1041.2534
H84H1052.3074
H84H1051.9874
H84H1051.1264
H84H1050.9674
H84H1051.8444
H84H1051.5354
H84H1051.2534
H85H1062.3074
H85H1061.9874
H85H1061.1264
H85H1060.9674
H85H1061.8444
H85H1061.5354
H85H1061.2534
H82H1072.3074
H82H1071.9874
H82H1071.1264
H82H1070.9674
H82H1071.8444
H82H1071.5354
H82H1071.2534
H83H1082.3074
H83H1081.9874
H83H1081.1264
H83H1080.9674
H83H1081.8444
H83H1081.5354
H83H1081.2534
H80H1092.3074
H80H1091.9874
H80H1091.1264
H80H1090.9674
H80H1091.8444
H80H1091.5354
H80H1091.2534
H81H1102.3074
H81H1101.9874
H81H1101.1264
H81H1100.9674
H81H1101.8444
H81H1101.5354
H81H1101.2534
H78H1112.3074
H78H1111.9874
H78H1111.1264
H78H1110.9674
H78H1111.8444
H78H1111.5354
H78H1111.2534
H79H1122.3074
H79H1121.9874
H79H1121.1264
H79H1120.9674
H79H1121.8444
H79H1121.5354
H79H1121.2534
H76H1132.3074
H76H1131.9874
H76H1131.1264
H76H1130.9674
H76H1131.8444
H76H1131.5354
H76H1131.2534
H77H1142.3074
H77H1141.9874
H77H1141.1264
H77H1140.9674
H77H1141.8444
H77H1141.5354
H77H1141.2534
H74H1152.3074
H74H1151.9874
H74H1151.1264
H74H1150.9674
H74H1151.8444
H74H1151.5354
H74H1151.2534
H75H1162.3074
H75H1161.9874
H75H1161.1264
H75H1160.9674
H75H1161.8444
H75H1161.5354
H75H1161.2534
H72H1172.3074
H72H1171.9874
H72H1171.1264
H72H1170.9674
H72H1171.8444
H72H1171.5354
H72H1171.2534
H73H1182.3074
H73H1181.9874
H73H1181.1264
H73H1180.9674
H73H1181.8444
H73H1181.5354
H73H1181.2534
H70H1192.3074
H70H1191.9874
H70H1191.1264
H70H1190.9674
H70H1191.8444
H70H1191.5354
H70H1191.2534
H71H1202.3074
H71H1201.9874
H71H1201.1264
H71H1200.9674
H71H1201.8444
H71H1201.5354
H71H1201.2534
H68H1212.3074
H68H1211.9874
H68H1211.1264
H68H1210.9674
H68H1211.8444
H68H1211.5354
H68H1211.2534
H69H1222.3074
H69H1221.9874
H69H1221.1264
H69H1220.9674
H69H1221.8444
H69H1221.5354
H69H1221.2534
H66H1232.3074
H66H1231.9874
H66H1231.1264
H66H1230.9674
H66H1231.8444
H66H1231.5354
H66H1231.2534
H67H1242.3074
H67H1241.9874
H67H1241.1264
H67H1240.9674
H67H1241.8444
H67H1241.5354
H67H1241.2534
H48H1251.2784
H48H1250.8644
H48H1251.4874
H48H1251.0194
H48H1250.9154
H48H1250.8814
H48H1250.6784
H49H1261.2784
H49H1260.8644
H49H1261.4874
H49H1261.0194
H49H1260.9154
H49H1260.8814
H49H1260.6784
H50H1271.2784
H50H1270.8644
H50H1271.4874
H50H1271.0194
H50H1270.9154
H50H1270.8814
H50H1270.6784

NMR experiments

1: 1D 1H
Sample: 20mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Array spectrum for 1
Download time domain data: bmse000849_1.zip

2: 2D [1H,1H]-TOCSY
Sample: 20mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Array spectrum for 2
Download time domain data: bmse000849_2.zip

3: 1D 13C
Sample: 20mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Array spectrum for 3
Download time domain data: bmse000849_3.zip

4: 1D DEPT90
Sample: 20mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Array spectrum for 4
Download time domain data: bmse000849_4.zip

5: 1D DEPT135
Sample: 20mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Array spectrum for 5
Download time domain data: bmse000849_5.zip

6: 2D [1H,13C]-HSQC
Sample: 20mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Array spectrum for 6
Download time domain data: bmse000849_6.zip

7: 2D [1H,13C]-HMBC
Sample: 20mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Array spectrum for 7
Download time domain data: bmse000849_7.zip

8: 2D [1H,1H]-COSY
Sample: 20mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Array spectrum for 8
Download time domain data: bmse000849_8.zip

9: 2D [1H,13C]-HMQC
Sample: 20mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Array spectrum for 9
Download time domain data: bmse000849_9.zip