HRID1482118

反应详情

EQUATION

反应方程式

REACTANTS

反应物

反应SMILES：COC(=O)[C@@H](OC(C)(C)C)c1c(C)c(C(C)O)c2nc3cn2c1N1CCC(C)(CC1)OCCCC[C@H](C)Oc1ccc(F)c(F)c1-c1cccc-3c1

HCID118316353

未命名化合物

反应SMILES：Cc1ccc2c(c1)-c1cccc(c1)-c1nc3cc(C)c([C@H](OC(C)(C)C)C(=O)O)c(n3c1Cl)N1CCC(C)(CC1)OCCCC[C@H](C)O2

HCID118332041

未命名化合物

PRODUCTS

产物

反应SMILES：Cc1c([C@H](OC(C)(C)C)C(=O)O)c2n3cc(nc3c1C(C)O)-c1cccc(c1)-c1c(ccc(F)c1F)O[C@@H](C)CCCCOC1(C)CCN2CC1

HCID118316354

未命名化合物

收率 19%

PROCEDURE

实验过程

Prepared in 19.0% yield from methyl(2S)-2-(tert-butoxy)-2-[(22S)-16,17-difluoro-5-(1-hydroxyethyl)-4,22,28-trimethyl-21,27-dioxa-1,7,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10(33),11,13,15(20),16,18-decaen-3-yl]acetate following the procedure for (2S)-2-(tert-butoxy)-2-[(22S)-8-chloro-4,17,22,28-tetramethyl-21,27-dioxa-1,7,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10(33),11,13,15(20),16,18-decaen-3-yl]acetic acid. 1H NMR (500 MHz, DMSO-d6) δ 8.08 (d, J=7.7 Hz, 1H), 7.97 (s, 1H), 7.90 (s, 1H), 7.57 (t, J=7.7 Hz, 1H), 7.40 (q, J=9.8 Hz, 1H), 7.35 (d, J=7.3 Hz, 1H), 7.00 (d, J=7.3 Hz, 1H), 5.96 (br. s., 1H), 5.41 (br. s., 1H), 4.62 (br. s., 1H), 3.89-3.81 (m, 1H), 3.64-3.55 (m, 1H), 3.42-3.36 (m, 2H), 3.17 (br. s., 1H), 2.64 (d, J=7.3 Hz, 1H), 2.37 (s, 3H), 1.94-1.58 (m, 10H), 1.52 (d, J=6.6 Hz, 3H), 1.19 (s, 3H), 1.16 (s, 9H), 1.08 (d, J=5.9 Hz, 3H); LCMS (ESI, M+1): 706.05.

来源与证据

来源类型: Open Reaction Database
ORD记录: ord-467dd958b6f546c19a9293e38c10988c
来源数据集: uspto-grants-2016_08
DOI: 10.6084/m9.figshare.5104873.v1
专利号: US09409922B2
来源说明: uspto-grants-2016_08

反应SMILES

[C:1]([O:5][C@@H:6]([C:11]1[C:40]([CH3:41])=[C:39]([CH:42]([OH:44])[CH3:43])[C:38]2=[N:45][C:35]3=[CH:36][N:37]2[C:12]=1[N:13]1[CH2:51][CH2:50][C:16]([CH3:52])([O:17][CH2:18][CH2:19][CH2:20][CH2:21][C@H:22]([CH3:49])[O:23][C:24]2[CH:25]=[CH:26][C:27]([F:48])=[C:28]([F:47])[C:29]=2[C:30]2[CH:46]=[C:34]3[CH:33]=[CH:32][CH:31]=2)[CH2:15][CH2:14]1)[C:7]([O:9]C)=[O:8])([CH3:4])([CH3:3])[CH3:2].C(O[C@@H](C1C(C)=CC2=NC3=C(Cl)N2C=1N1CCC(C)(OCCCC[C@H](C)OC2C=CC(C)=CC=2C2C=C3C=CC=2)CC1)C(O)=O)(C)(C)C>>[C:1]([O:5][C@@H:6]([C:11]1[C:40]([CH3:41])=[C:39]([CH:42]([OH:44])[CH3:43])[C:38]2=[N:45][C:35]3=[CH:36][N:37]2[C:12]=1[N:13]1[CH2:14][CH2:15][C:16]([CH3:52])([O:17][CH2:18][CH2:19][CH2:20][CH2:21][C@H:22]([CH3:49])[O:23][C:24]2[CH:25]=[CH:26][C:27]([F:48])=[C:28]([F:47])[C:29]=2[C:30]2[CH:46]=[C:34]3[CH:33]=[CH:32][CH:31]=2)[CH2:50][CH2:51]1)[C:7]([OH:9])=[O:8])([CH3:2])([CH3:3])[CH3:4]