HRID348778

反应详情

EQUATION

反应方程式

REACTANTS

反应物

结构：COc1ccc2c(c1)CCC(c1ccccc1)=C2c1ccc(OCCN2CCCC2)cc1

HCID4416

Nafoxidine

C29H31NO2

结构：O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12

HCID5035

Raloxifene

C28H27NO4S

结构：COc1ccc(C2=C(C(=O)c3ccc(OCCN4CCCC4)cc3)c3ccccc3CC2)cc1

HCID50139

Trioxifene

C30H31NO3

$结构：CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1.O=C(O)CC(O)(CC(=O)O)C(=O)O$

HCID2733525

Tamoxifen citrate

C32H37NO8

结构：CN(C)CCOc1ccc(/C(=C(/CCCl)c2ccccc2)c2ccccc2)cc1.O=C(O)CC(O)(CC(=O)O)C(=O)O

HCID3005572

Toremifene citrate

C32H36ClNO8

$结构：COc1ccc(/C(=C(\c2ccccc2)[N+](=O)[O-])c2ccc(OCCN3CCCC3)cc2)cc1.O=C(O)CC(O)(CC(=O)O)C(=O)O$

HCID5381092

Nitromifene citrate

C33H36N2O11

结构：CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21C

HCID10135765

Delmadinone acetate

C23H27ClO4

PRODUCTS

生成物

结构：CC(=O)[C@H]1[C@H](C)C[C@H]2[C@@H]3C[C@H](Cl)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C

HCID14515731

Clometherone

C22H31ClO2

PROCEDURE

实验过程

delmadinone acetate; nafoxidine; nitromifene citrate; raloxifene; tamoxifen citrate; toremifene citrate; trioxifene mesilate.

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-c33a76ff3699430bbed7cba8499c5c4f
来源数据集: uspto-grants-2007_02
DOI: 10.6084/m9.figshare.5104873.v1
专利: US07175854B2
来源说明: uspto-grants-2007_02

反应 SMILES

[CH3:1][C:2]([C@:4]1(OC(C)=O)[C@@:8]2([CH3:24])[CH2:9][CH2:10][C@@H:11]3[C@:21]4([CH3:22])[C:15](=[CH:16][C:17]([CH:19]=[CH:20]4)=[O:18])[C:14]([Cl:23])=[CH:13][C@H:12]3[C@@H:7]2[CH2:6][CH2:5]1)=[O:3].[CH3:29]OC1C=CC2C(C3C=CC(OCCN4CCCC4)=CC=3)=C(C3C=CC=CC=3)CCC=2C=1.COC1C=CC(/C(/C2C=CC(OCCN3CCCC3)=CC=2)=C(/[N+]([O-])=O)\C2C=CC=CC=2)=CC=1.C(C(O)(C(O)=O)CC(O)=O)C(O)=O.C1C(C2SC3C=C(O)C=CC=3C=2C(C2C=CC(OCCN3CCCCC3)=CC=2)=O)=CC=C(O)C=1.CC/C(/C1C=CC=CC=1)=C(/C1C=CC(OCCN(C)C)=CC=1)\C1C=CC=CC=1.C(C(O)(C(O)=O)CC(O)=O)C(O)=O.CN(CCOC1C=CC(/C(/C2C=CC=CC=2)=C(\C2C=CC=CC=2)/CCCl)=CC=1)C.C(C(O)(C(O)=O)CC(O)=O)C(O)=O.COC1C=CC(C2CCC3C=CC=CC=3C=2C(C2C=CC(OCCN3CCCC3)=CC=2)=O)=CC=1>>[CH3:29][C@H:5]1[C@H:4]([C:2]([CH3:1])=[O:3])[C@:8]2([CH3:24])[C@H:7]([C@H:12]3[C@H:11]([CH2:10][CH2:9]2)[C@:21]2([CH3:22])[C:15](=[CH:16][C:17]([CH2:19][CH2:20]2)=[O:18])[C@@H:14]([Cl:23])[CH2:13]3)[CH2:6]1