| SpectraBase Compound ID | HIWblY3K4MZ |
|---|---|
| InChI | InChI=1S/C46H64N12O12S2/c1-24(2)17-30(40(64)51-21-38(50)62)56-45(69)35-9-6-16-58(35)46(70)34-23-72-71-22-28(47)39(63)53-31(19-26-10-12-27(59)13-11-26)43(67)54-32(18-25-7-4-3-5-8-25)42(66)52-29(14-15-36(48)60)41(65)55-33(20-37(49)61)44(68)57-34/h3-5,7-8,10-13,24,28-35,59H,6,9,14-23,47H2,1-2H3,(H2,48,60)(H2,49,61)(H2,50,62)(H,51,64)(H,52,66)(H,53,63)(H,54,67)(H,55,65)(H,56,69)(H,57,68) |
| InChIKey | WTHKESHUHBGMGM-UHFFFAOYSA-N |
| Mol Weight | 1041.2 g/mol |
| Molecular Formula | C46H64N12O12S2 |
| Exact Mass | 1040.420808 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 3bR1afhcUrj |
|---|---|
| Name | Ocypressin |
| CAS Registry Number | 642-35-3 |
| Comments | REFERENCE WAS ORIGINALLY DIOXANE WITH 126.1 PPM (CS2) PH = 3.0 |
| Copyright | Copyright © 2002-2024 Wiley-VCH Verlag GmbH & Co. KGaA. All Rights Reserved. |
| Formula | C46H64N12O12S2 |
| InChI | InChI=1S/C46H64N12O12S2/c1-24(2)17-30(40(64)51-21-38(50)62)56-45(69)35-9-6-16-58(35)46(70)34-23-72-71-22-28(47)39(63)53-31(19-26-10-12-27(59)13-11-26)43(67)54-32(18-25-7-4-3-5-8-25)42(66)52-29(14-15-36(48)60)41(65)55-33(20-37(49)61)44(68)57-34/h3-5,7-8,10-13,24,28-35,59H,6,9,14-23,47H2,1-2H3,(H2,48,60)(H2,49,61)(H2,50,62)(H,51,64)(H,52,66)(H,53,63)(H,54,67)(H,55,65)(H,56,69)(H,57,68) |
| InChIKey | WTHKESHUHBGMGM-UHFFFAOYSA-N |
| Instrument Name | Bruker WH-90 |
| Literature Reference | V.J. Hruby, K.K. Deb, A.F. Spatola, J. Am. Chem. Soc. 101, 202 (1979). |
| NMR Standard | CS2 |
| Origin | Chemical Concepts. A Wiley Division. Weinheim, Germany |
| Solvent | D2O |