HRID1127748

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID223

Ammonia ion (NH4+)

H4N+

HCID283

Formic acid, ion(1-)

CHO2-

HCID887

Methanol

CH4O

HCID962

Water

H2O

HCID9886

Hexafluorophosphate ion

F6P-

HCID81531

Diisopropylethylamine

C8H19N

结构：c1ccc2c(c1)nnn2O[P+](N1CCCC1)(N1CCCC1)N1CCCC1

HCID2724700

未命名化合物

HCID58182156

未命名化合物

结构：O=C(NC1CCCN(c2c([N+](=O)[O-])cnn2C2CC2)CC1)C(F)(F)F

HCID87400629

未命名化合物

PRODUCTS

生成物

结构：CC(C)(C)OC(=O)Nc1sc(Br)nc1C(=O)Nc1cnn(C2CC2)c1N1CCCC(NC(=O)C(F)(F)F)CC1

HCID89456868

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-9eb232ff3bc0459f8e39c9c0ff832f1e
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (7/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (7/10)

反应 SMILES

[Br:30][c:31]1[s:32][c:33]([NH:39][C:40](=[O:41])[O:42][C:43]([CH3:44])([CH3:45])[CH3:46])[c:34]([C:36](=[O:37])[OH:38])[n:35]1.[CH3:89][OH:90].[CH:1]1([n:4]2[n:5][cH:6][c:7]([N+:23]([O-:24])=[O:25])[c:8]2[N:9]2[CH2:10][CH2:11][CH:12]([NH:16][C:17]([C:18]([F:19])([F:20])[F:21])=[O:22])[CH2:13][CH2:14][CH2:15]2)[CH2:2][CH2:3]1.[CH:26]([O-:27])=[O:28].[CH:80]([N:81]([CH2:82][CH3:83])[CH:84]([CH3:85])[CH3:86])([CH3:87])[CH3:88].[NH4+:29].[OH2:91].[P-:47]([F:48])([F:49])([F:50])([F:51])([F:52])[F:53].[n:54]1([O:55][P+:56]([N:57]2[CH2:58][CH2:59][CH2:60][CH2:61]2)([N:62]2[CH2:63][CH2:64][CH2:65][CH2:66]2)[N:67]2[CH2:68][CH2:69][CH2:70][CH2:71]2)[c:72]2[cH:73][cH:74][cH:75][cH:76][c:77]2[n:78][n:79]1>>[CH:1]1([n:4]2[n:5][cH:6][c:7]([NH:23][C:36]([c:34]3[c:33]([NH:39][C:40](=[O:41])[O:42][C:43]([CH3:44])([CH3:45])[CH3:46])[s:32][c:31]([Br:30])[n:35]3)=[O:37])[c:8]2[N:9]2[CH2:10][CH2:11][CH:12]([NH:16][C:17]([C:18]([F:19])([F:20])[F:21])=[O:22])[CH2:13][CH2:14][CH2:15]2)[CH2:2][CH2:3]1