HRID99306

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID263

1-Butanol

C4H10O

HCID813

Potassium cation

K+

3 次

HCID1061

Phosphate

O4P-3

HCID2795193

5-Pyrimidinylboronic acid

C4H5BN2O2

结构：CC(C)c1cc(C(C)C)c(-c2ccccc2P(C2CCCCC2)C2CCCCC2)c(C(C)C)c1

HCID11155794

2-Dicyclohexylphosphino-2',4',6'-triisoprophylbiphenyl

C33H49P

结构：O=C(O)CN(C1(c2ccc(Br)cc2)CCC1)S(=O)(=O)c1ccc(OC(F)F)cc1

HCID53373333

未命名化合物

PRODUCTS

生成物

结构：O=C(O)CN(C1(c2ccc(-c3cncnc3)cc2)CCC1)S(=O)(=O)c1ccc(OC(F)F)cc1

HCID53373469

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-f8b750085fb743f78dd029441a7bf7f3
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

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