HRID855557

反应详情

EQUATION

反应方程式

REACTANTS

反应物

结构：COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1.Cl

HCID443939

Doxorubicin hydrochloride

C27H30ClNO11

结构：CCOC(=O)C(CCC1(C(=O)N[C@H]2CCc3ccccc3N(CC(=O)OC(C)(C)C)C2=O)CCCC1)CC(=O)O

HCID86598305

未命名化合物

PRODUCTS

生成物

结构：CCOC(=O)C(CC(=O)NC(C)C)CC1(C(=O)N[C@H]2CCc3ccccc3N(CC(=O)OC(C)(C)C)C2=O)CCCC1

HCID58935425

未命名化合物

AUXILIARIES

试剂、催化剂与溶剂

溶剂HCID887

Methanol

CH4O

PROCEDURE

实验过程

With a retention time of 6.5 min., there was obtained 33 g of the second stereoisomer, which was assigned the designation “rel2” in relation to the chiral center “*Ca” bearing the group “—COOR1”, as (2“rel2”)-3-{[1-({[(3S)-1-(2-tert. butoxy-2-oxoethyl)-2-oxo-2,3,4,5-tetrahydro-1H-1-benzazepin-3-yl]amino}carbonyl)cyclopentyl]ethyl}4-ethoxy-4-oxobutyric acid, 1H-NMR (CDCl3): 7.31-7.17, m, [3]; 7.11, d, [2]; 6.81, d, [1]; 4.60, 4.56, 4.35, 4.31, AB-Q. [2]; 4.48, m, [1]; 4.10, m, [1]; [α]D=−136° (1% in methanol).

WORKUP

后处理

customWith a retention time of 6.5 min., there was obtained 33 g of the second stereoisomer, which

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-d3afc00c9cce4afc8899c8f4f16f3a69
来源数据集: uspto-grants-2007_08
DOI: 10.6084/m9.figshare.5104873.v1
专利: US07262184B2
来源说明: uspto-grants-2007_08

反应 SMILES

[C:1]([O:5][C:6](=[O:40])[CH2:7][N:8]1[C:14]2[CH:15]=[CH:16][CH:17]=[CH:18][C:13]=2[CH2:12][CH2:11][C@H:10]([NH:19][C:20]([C:22]2([CH2:27]CC(C(OCC)=O)CC(O)=O)[CH2:26][CH2:25][CH2:24][CH2:23]2)=[O:21])[C:9]1=[O:39])([CH3:4])([CH3:3])[CH3:2].C[C@@H]1[O:47][C@@H:46]([O:48][C@@H:49]2[C:54]3=C(O)C4C(=O)C5C(=CC=CC=5OC)C(=O)C=4C(O)=C3C[C@@](O)(C(CO)=O)C2)[CH2:45][C@H:44](N)[C@@H:43]1[OH:79].Cl>CO>[C:1]([O:5][C:6](=[O:40])[CH2:7][N:8]1[C:14]2[CH:15]=[CH:16][CH:17]=[CH:18][C:13]=2[CH2:12][CH2:11][C@H:10]([NH:19][C:20]([C:22]2([CH2:27][CH:45]([CH2:44][C:43]([NH:8][CH:14]([CH3:15])[CH3:13])=[O:79])[C:46]([O:48][CH2:49][CH3:54])=[O:47])[CH2:23][CH2:24][CH2:25][CH2:26]2)=[O:21])[C:9]1=[O:39])([CH3:4])([CH3:3])[CH3:2]