| SpectraBase Spectrum ID |
Kj1LrbM2ZLg |
| Name |
4-Isoquinolinecarboxylic acid, 5-cyano-1,2,4a,5,6,7,8,8a-octahydro-7-oxo-2-[2-[1-(phenylsulfonyl)-1H-indol-3-yl]ethyl]-, 1,1-dimethylethyl ester, (4a.alpha.,5.beta.,8a.alpha.)-(.+-.)- |
| Alternate Name(s) |
2-[(1-phenylsulfonyl)tryptophyl]-4-(tert-butoxycarbonyl)-5-cyano-7-keto-1,2,5,6,7,8,9,10-octahydroisoquinoline
tert-Butyl (4aS,5S,8aR)-5-cyano-7-oxo-2-{2-[1-(phenylsulfonyl)-1H-indol-3-yl]ethyl}-1,2,4a,5,6,7,8,8a-octahydro-4-isoquinolinecarboxylate |
| CAS Registry Number |
129265-19-6 |
| Copyright |
Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula |
C31H33N3O5S |
| InChI |
InChI=1S/C31H33N3O5S/c1-31(2,3)39-30(36)27-20-33(18-23-16-24(35)15-22(17-32)29(23)27)14-13-21-19-34(28-12-8-7-11-26(21)28)40(37,38)25-9-5-4-6-10-25/h4-12,19-20,22-23,29H,13-16,18H2,1-3H3/t22-,23+,29-/m1/s1 |
| InChIKey |
XYAQYKZFVBPUNJ-RLPNJSHFSA-N |
| Molecular Weight |
559.681 g/mol |
| SMILES |
c1[n](S(=O)(=O)c2ccccc2)c2c(c1CCN1C=C(C(OC(C)(C)C)=O)[C@]3([C@](C1)(CC(C[C@@]3(C#N)[H])=O)[H])[H])cccc2 |
| SPLASH |
splash10-001i-0390010000-287ad38df1028d3b7488 |
| Source of Spectrum |
C-112-7690-26 |
| Wiley ID |
1406660 |
![4-Isoquinolinecarboxylic acid, 5-cyano-1,2,4a,5,6,7,8,8a-octahydro-7-oxo-2-[2-[1-(phenylsulfonyl)-1H-indol-3-yl]ethyl]-, 1,1-dimethylethyl ester, (4a.alpha.,5.beta.,8a.alpha.)-(.+-.)-](/api/spectrum/Kj1LrbM2ZLg/structure.png?h=300&w=458 "4-Isoquinolinecarboxylic acid, 5-cyano-1,2,4a,5,6,7,8,8a-octahydro-7-oxo-2-[2-[1-(phenylsulfonyl)-1H-indol-3-yl]ethyl]-, 1,1-dimethylethyl ester, (4a.alpha.,5.beta.,8a.alpha.)-(.+-.)-")
