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1,3-Propanediamine, N'-(ethylcarbonimidoyl)-N,N-dimethyl-, monohydrochloride → HCID 178470590、化合物

HRID 989524
ノート
印刷プレビュー

反応式

HRID 989524 の反応式
[CH:1]1[C:10]2[C:5](=[CH:6][CH:7]=[CH:8][CH:9]=2)[CH:4]=[CH:3][C:2]=1[CH:11]([C:17]1[NH:18][CH:19]=[C:20]([N+:22]([O-])=O)[N:21]=1)[C:12]([O:14][CH2:15][CH3:16])=[O:13].Cl.CN(C)CCCN=C=NCC.[C:37]([O:41][C:42]([NH:44][C:45]([CH3:64])([CH3:63])[C:46]([NH:48][C@H:49]([CH2:53][C:54]1[C:62]2[C:57](=[CH:58][CH:59]=[CH:60][CH:61]=2)[NH:56][CH:55]=1)[C:50](O)=[O:51])=[O:47])=[O:43])([CH3:40])([CH3:39])[CH3:38]>[Pd].O1CCCC1>[C:37]([O:41][C:42]([NH:44][C:45]([CH3:64])([CH3:63])[C:46]([NH:48][C@H:49]([CH2:53][C:54]1[C:62]2[C:57](=[CH:58][CH:59]=[CH:60][CH:61]=2)[NH:56][CH:55]=1)[C:50]([NH:22][C:20]1[N:21]=[C:17]([CH:11]([C:2]2[CH:3]=[CH:4][C:5]3[C:10](=[CH:9][CH:8]=[CH:7][CH:6]=3)[CH:1]=2)[C:12]([O:14][CH2:15][CH3:16])=[O:13])[NH:18][CH:19]=1)=[O:51])=[O:47])=[O:43])([CH3:40])([CH3:38])[CH3:39]
参加物実験手順後処理出典と根拠反応ノート

参加物

6

反応物 3

HCID 27239391,3-Propanediamine, N'-(ethylcarbonimidoyl)-N,N-dimethyl-, monohydrochlorideHCID 15895387(R)-2-(2-((tert-Butoxycarbonyl)amino)-2-methylpropanamido)-3-(1H-indol-3-yl)propanoic acidHCID 178470591HCID 178470591、化合物

生成物 1

HCID 178470590HCID 178470590、化合物収率 41.1%

試薬・触媒・溶媒 2

HCID 23938
Palladium
触媒
HCID 8028Tetrahydrofuran溶媒2 回

実験手順

A mixture of ethyl 2-(2-naphthyl)-2-(4-nitroimidazolyl)acetate (2.04 grams, 6.27 mmol), tetrahydrofuran (20 mL), and 10% palladium on carbon (2.04 gram) was hydrogenated at ambient temperature and pressure until complete as determined by hplc (20 hours). The catalyst was removed by filtration and rinsed with tetrahydrofuran (10 mL). The filtrate was added to a slurry consisting of 1-[3-(dimethylamino)propyl-3-ethylcarbodiimide hydrochloride (1.20 grams, 6.27 mmol), tetrahydrofuran (10 mL), and (2R)-2-{2-[(tert-butoxy)carbonylamino]-2-methylpropanoylamino}-3-indol-3-ylpropanoic acid (2.44 grams, 6.27 mmol) and stirred 16 hours at ambient temperature. The reaction mixture was partitioned between water (150 mL) and ethyl acetate (3×50 mL). The organic extracts were combined, washed with saturated sodium chloride solution, dried using sodium sulfate, and evaporated. The resulting crude oil was purified by column chromatography on silica gel with hexane:ethyl acetate:methanol (10:10:1) as an eluent giving 1.72 grams (41%) of ethyl 2-(4-((2R)-2-{2-[(tert-butoxy)carbonylamino]-2-methylpropanoylamino}-3-indol-3-ylpropanoyl amino)imidazolyl]-2-(2-naphthyl)acetate. A 0.2 gram sample was further purified using preparative reverse phase hplc to give 0.16 grams of ethyl 2-[4-((2R)-2-{2-[(tert-butoxy)carbonylamino]-2-methylpropanoylamino)-3-indol-3-ylpropanoyl amino)imidazolyl]-2-(2-naphthyl)acetate for analytical study. MS (FIA) m/z 667.4 [(M+H)+]. Anal. calcd. exact mass for C37H43N6O6 [(M+H)+]=667.3244. Exact mass found by mass spectrometry: C37H43N6O6 [(M+H)+]=667.3254. 1H nmr (CDCl3): 1.25-1.42 (m, 19H), 3.24-3.33 (m, 2H), 4.28-4.33 (m, 2H), 4.98-5.01 (m, 1H), 5.94 (s, 1H), 6.85-7.01(m, 3H), 7.18-7.21 (m, 2H), 7.35-7.39 (m, 2H), 7.49-7.58 (m, 4H), 7.78-7.84 (m, 4H), 8.69 (s, 1H), 10.65 (s, broad, 1H).

後処理

  1. customwas hydrogenated at ambient temperature
  2. customas determined by hplc (20 hours)
  3. customThe catalyst was removed by filtration
  4. washrinsed with tetrahydrofuran (10 mL)
  5. additionThe filtrate was added to a slurry
  6. customThe reaction mixture was partitioned between water (150 mL) and ethyl acetate (3×50 mL)
  7. washwashed with saturated sodium chloride solution
  8. customdried
  9. customevaporated
  10. customThe resulting crude oil was purified by column chromatography on silica gel with hexane:ethyl acetate:methanol (10:10:1) as an eluent

出典と根拠

ORDレコード
ord-be717364c8084c5689ef4f51998da9a3
出典データセット
uspto-grants-2003_10
DOI
10.6084/m9.figshare.5104873.v1
特許番号
US06639076B1

反応ノート

読み込み中…

このページの内容参加物実験手順後処理出典と根拠反応ノート