HRID505748

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID17749886

2-(Methanesulfonyl)ethan-1-amine--hydrogen chloride (1/1)

C3H10ClNO2S

结构：N#Cc1ccc(N2N=C3c4ccc(C(=O)O)cc4CC[C@@H]3[C@@H]2c2ccc(F)cc2)cc1Cl

HCID46914587

未命名化合物

PRODUCTS

生成物

结构：CS(=O)(=O)CCNC(=O)c1ccc2c(c1)CC[C@H]1C2=NN(c2ccc(C#N)c(Cl)c2)[C@H]1c1ccc(F)cc1

HCID59429317

未命名化合物

PROCEDURE

实验过程

The title compound was prepared from (3R,3aR)-2-(3-chloro-4-cyanophenyl)-3-(4-fluorophenyl)-3,3a,4,5-tetrahydro-2H-benzo[g]indazole-7-carboxylic acid, Example 3, and 2-(methylsulfonyl)ethanamine hydrochloride according to Method F. 1H NMR (400 MHz, DMSO-d6) δ ppm 0.75-0.88 (m, 1H), 1.76-1.84 (m, 1H), 2.84-3.02 (m, 2H), 3.03 (s, 3H), 3.38 (t, J=6.85 Hz, 2H), 3.67 (q, J=6.62 Hz, 2H), 3.96 (ddd, J=13.43, 11.14, 4.97 Hz, 1H), 5.93 (d, J=11.01 Hz, 1H), 6.81-7.44 (m, 6H), 7.66 (d, J=8.86 Hz, 1H), 7.70 (s, 1H), 7.76 (dd, J=8.19, 1.48 Hz, 1H), 8.13 (d, J=8.32 Hz, 1H), 8.78 (t, J=5.64 Hz, 1H); HRMS m/z 551.1343 (M+H).

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-df15dabf4cf6439cae7502575dd32467
来源数据集: uspto-grants-2010_08
DOI: 10.6084/m9.figshare.5104873.v1
专利: US07781428B2
来源说明: uspto-grants-2010_08

反应 SMILES

[Cl:1][C:2]1[CH:3]=[C:4]([N:10]2[C@@H:18]([C:19]3[CH:24]=[CH:23][C:22]([F:25])=[CH:21][CH:20]=3)[C@@H:17]3[C:12]([C:13]4[CH:29]=[CH:28][C:27]([C:30]([OH:32])=O)=[CH:26][C:14]=4[CH2:15][CH2:16]3)=[N:11]2)[CH:5]=[CH:6][C:7]=1[C:8]#[N:9].Cl.[CH3:34][S:35]([CH2:38][CH2:39][NH2:40])(=[O:37])=[O:36]>>[Cl:1][C:2]1[CH:3]=[C:4]([N:10]2[C@@H:18]([C:19]3[CH:24]=[CH:23][C:22]([F:25])=[CH:21][CH:20]=3)[C@@H:17]3[C:12]([C:13]4[CH:29]=[CH:28][C:27]([C:30]([NH:40][CH2:39][CH2:38][S:35]([CH3:34])(=[O:37])=[O:36])=[O:32])=[CH:26][C:14]=4[CH2:15][CH2:16]3)=[N:11]2)[CH:5]=[CH:6][C:7]=1[C:8]#[N:9]