HRID1214547

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)NCC(C)(CCN3CCOCC3)SCc3ccccc3)[nH]c12)S(=O)(=O)c1cccs1

HCID59135740

未命名化合物

PRODUCTS

生成物

结构：CN(c1cccc2cc(C3=NCC(C)(CCN4CCOCC4)S3)[nH]c12)S(=O)(=O)c1cccs1

HCID59135969

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-ed4c9b1bcc78405484ba837fc837ca13
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (5/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (5/10)

反应 SMILES

[CH2:36]([c:38]1[cH:39][cH:40][cH:41][cH:42][cH:48]1)[S:43][C:44]([CH2:45][NH:46][C:47](=[O:37])[c:49]1[nH:50][c:51]2[c:52]([N:58]([S:59](=[O:60])(=[O:61])[c:62]3[s:63][cH:64][cH:65][cH:66]3)[CH3:67])[cH:53][cH:54][cH:55][c:56]2[cH:57]1)([CH2:68][CH2:69][N:70]1[CH2:71][CH2:72][O:73][CH2:74][CH2:75]1)[CH3:76].[CH3:82][C:83]#[N:84].[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+:77].[OH:78][C:79](=[O:80])[O-:81].[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]([CH2:68][CH2:69][N:70]2[CH2:71][CH2:72][O:73][CH2:74][CH2:75]2)([CH3:76])[CH2:45][N:46]=[C:47]1[c:49]1[nH:50][c:51]2[c:52]([N:58]([S:59](=[O:60])(=[O:61])[c:62]3[s:63][cH:64][cH:65][cH:66]3)[CH3:67])[cH:53][cH:54][cH:55][c:56]2[cH:57]1