HRID87435

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID769

Bicarbonate Ion

CHO3-

HCID923

Sodium ion

Na+

HCID6342

Acetonitrile

C2H3N

HCID13097

Triphenylphosphine oxide

C18H15OP

HCID67749

Trifluoromethanesulfonic anhydride

C2F6O5S2

结构：CN(c1cccc2cc(C(=O)NCC3(SCc4ccccc4)CCOCC3)[nH]c12)S(=O)(=O)c1cccs1

HCID59135588

未命名化合物

PRODUCTS

生成物

结构：CN(c1cccc2cc(C3=NCC4(CCOCC4)S3)[nH]c12)S(=O)(=O)c1cccs1

HCID24771986

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-7c610ff15d794c29bb3caa21bff23429
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (2/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (2/10)

反应 SMILES

[CH2:36]([c:38]1[cH:39][cH:40][cH:41][cH:42][cH:53]1)[S:43][C:44]1([CH2:50][NH:51][C:52](=[O:37])[c:54]2[nH:55][c:56]3[c:57]([N:63]([S:64](=[O:65])(=[O:66])[c:67]4[s:68][cH:69][cH:70][cH:71]4)[CH3:72])[cH:58][cH:59][cH:60][c:61]3[cH:62]2)[CH2:45][CH2:46][O:47][CH2:48][CH2:49]1.[CH3:78][C:79]#[N:80].[F:21][C:22]([S:23]([O:24][S:25]([C:26]([F:27])([F:28])[F:29])(=[O:30])=[O:31])(=[O:32])=[O:33])([F:34])[F:35].[Na+:73].[OH:74][C:75](=[O:76])[O-:77].[c:1]1([P:2](=[O:3])([c:4]2[cH:5][cH:6][cH:7][cH:8][cH:9]2)[c:10]2[cH:11][cH:12][cH:13][cH:14][cH:15]2)[cH:16][cH:17][cH:18][cH:19][cH:20]1>>[S:43]1[C:44]2([CH2:45][CH2:46][O:47][CH2:48][CH2:49]2)[CH2:50][N:51]=[C:52]1[c:54]1[nH:55][c:56]2[c:57]([N:63]([S:64](=[O:65])(=[O:66])[c:67]3[s:68][cH:69][cH:70][cH:71]3)[CH3:72])[cH:58][cH:59][cH:60][c:61]2[cH:62]1