HRID692196

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID313

Hydrochloric Acid

ClH

2 次

HCID887

Methanol

CH4O

HCID961

Hydroxide

HO-

HCID962

Water

H2O

2 次

HCID8471

Triethylamine

C6H15N

HCID9886

Hexafluorophosphate ion

F6P-

HCID28486

Lithium ion

Li+

结构：CN(C)[P+](On1nnc2ccccc21)(N(C)C)N(C)C

HCID124335

Benzotriazol-1-yloxy-tris(dimethylamino)phosphonium

C12H22N6OP+

HCID4534671

Ethyl (1H-pyrazol-1-yl)acetate

C7H10N2O2

结构：CN1CCN(c2cc(-c3ccc4c(c3)CNCC4)nc(N)n2)CC1

HCID49779438

未命名化合物

PRODUCTS

生成物

结构：CN1CCN(c2cc(-c3ccc4c(c3)CN(C(=O)Cn3cccn3)CC4)nc(N)n2)CC1

HCID49779833

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-bead2c7f797c4b7584d3afc4d33dabf9
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (3/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (3/10)

反应 SMILES

[CH3:16][N:17]1[CH2:18][CH2:19][N:20]([c:23]2[n:24][c:25]([NH2:39])[n:26][c:27](-[c:29]3[cH:30][cH:31][c:32]4[c:37]([cH:38]3)[CH2:36][NH:35][CH2:34][CH2:33]4)[cH:28]2)[CH2:21][CH2:22]1.[CH3:68][CH2:69][N:70]([CH2:71][CH3:72])[CH2:73][CH3:74].[CH3:75][OH:76].[ClH:15].[ClH:40].[Li+:3].[OH-:2].[OH2:1].[OH2:77].[P-:41]([F:42])([F:43])([F:44])([F:45])([F:46])[F:47].[n:48]1([O:49][P+:50]([N:51]([CH3:52])[CH3:53])([N:54]([CH3:55])[CH3:56])[N:57]([CH3:58])[CH3:59])[c:60]2[cH:61][cH:62][cH:63][cH:64][c:65]2[n:66][n:67]1.[n:4]1([CH2:9][C:10]([O:12][CH2:11][CH3:13])=[O:14])[n:5][cH:6][cH:7][cH:8]1>>[n:4]1([CH2:9][C:10](=[O:12])[N:35]2[CH2:34][CH2:33][c:32]3[cH:31][cH:30][c:29](-[c:27]4[n:26][c:25]([NH2:39])[n:24][c:23]([N:20]5[CH2:19][CH2:18][N:17]([CH3:16])[CH2:22][CH2:21]5)[cH:28]4)[cH:38][c:37]3[CH2:36]2)[n:5][cH:6][cH:7][cH:8]1