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Water → Tak-778

HRID 1699349
ノート
印刷プレビュー

反応式

HRID 1699349 の反応式
[CH3:1][C@@H:2]1[S:8][C@@H:7]([C:9]([OH:11])=O)[CH2:6][C:5]2[CH:12]=[C:13]3[O:18][CH2:17][O:16][C:14]3=[CH:15][C:4]=2[C:3]1=[O:19].[NH2:20][C:21]1[CH:35]=[CH:34][C:24]([CH2:25][P:26](=[O:33])([O:30][CH2:31][CH3:32])[O:27][CH2:28][CH3:29])=[CH:23][CH:22]=1.ON1C2C=CC=CC=2N=N1.O>ClCCl.CN(C)C=O>[CH2:31]([O:30][P:26]([CH2:25][C:24]1[CH:23]=[CH:22][C:21]([NH:20][C:9]([C@H:7]2[CH2:6][C:5]3[CH:12]=[C:13]4[O:18][CH2:17][O:16][C:14]4=[CH:15][C:4]=3[C:3](=[O:19])[C@H:2]([CH3:1])[S:8]2)=[O:11])=[CH:35][CH:34]=1)([O:27][CH2:28][CH3:29])=[O:33])[CH3:32]
参加物反応条件実験手順後処理出典と根拠反応ノート

参加物

7

反応物 4

HCID 962WaterHCID 757711-HydroxybenzotriazoleHCID 88358Diethyl p-aminobenzylphosphonateHCID 9845635(+/-)-trans-1,2,4,5-Tetrahydro-4-methyl-7,8-methylenedioxy-5-oxo-3-benzothiepin-2-carboxylic acid

生成物 1

HCID 9806177Tak-778収率 44%

試薬・触媒・溶媒 2

HCID 6228
Dimethylformamide
溶媒
HCID 6344Dichloromethane溶媒

反応条件

温度
25 °C

実験手順

A solution of 1-ethyl-3-(3-dimethylaminopropyl)carbodiimidee hydrochloride (0.39 g) in dichloromethane (7 ml) was added to a solution of (2R,4S)-(−)-1,2,4,5-tetrahydro-4-methyl-7,8-methylenedioxy-5-oxo-3-benzothiepin-2-carboxylic acid (0.47 g) and diethyl 4-aminobenzylphosphonate (0.41 g) in N,N-dimethylformamide (DMF) (7 ml) at 0° C., followed by the addition of 1-hydroxybenzo-triazole (HOBt) (0.28 g). This mixture was stirred at 0° C. for 1 hour and at room temperature (25° C.) for 15 hours, after which it was poured into water and extracted with ethyl acetate. The ethyl acetate layer was washed with water and dried (using MgSO4), after which the solvent was distilled off; the residual crystals were collected by filtration, followed by recrystallization from ethyl acetate-hexane and then recrystalized from methanolhexane to yield (2R,4S)-(−)-N-[4-(diethoxyphosphorylmethyl)phenyl]-1,2,4,5-tetrahydro-4-methyl-7,8-methylenedioxy-5-oxo-3-benzo-thiepin-2-carboxamide (0.37 g, 44%). Colorless Prisms. Melting point 181-182° C. Optical rotation [α]D (23° C.) −187.4° (c=0.50, CHCl3).

後処理

  1. extractionextracted with ethyl acetate
  2. washThe ethyl acetate layer was washed with water
  3. dry with materialdried (using MgSO4)
  4. distillationafter which the solvent was distilled off
  5. filtrationthe residual crystals were collected by filtration
  6. customfollowed by recrystallization from ethyl acetate-hexane
  7. customrecrystalized from methanolhexane

出典と根拠

ORDレコード
ord-8fb65fff95284094a98dd64a8155887b
出典データセット
uspto-grants-2002_02
DOI
10.6084/m9.figshare.5104873.v1
特許番号
US06346521B1

反応ノート

読み込み中…

このページの内容参加物反応条件実験手順後処理出典と根拠反応ノート