CAS号:58970-76-6-乌苯美司 - Ubenimex-科华智慧

1. 主信息

英文名:	Ubenimex
中文名:	乌苯美司
CAS编号:	58970-76-6
化学分子式：	C₁₆H₂₄N₂O₄
化学分子量：	308.37 g/mol
SMILES：	CC(C)CC(C(=O)O)NC(=O)C(C(CC1=CC=CC=C1)N)O
来源：	合成化合物
结构类型：	-
其它名称或标识：	(3-amino-2-hydroxy-4-phenylbutanoyl)-L-leucine (S-(R,S))-N-(3-Amino-2-hydroxy-4-phenylbutyroyl)-L-leucine 3-amino-2-hydroxy-4-phenylbutyryl-L-leucine bestatin bestatin, (D-Leu)-(R-(R,R))-isomer

2. 供应商与价格

供应商	包装规格	含量	价格(元)	环境要求	货期	说明
科华智慧	20mg	HPLC≥98%	80	-20℃	现货	-
科华智慧	50mg	高纯，97%	57	-20℃	现货	-
科华智慧	250mg	高纯，97%	166	-20℃	现货	-
科华智慧	1g	高纯，97%	441	-20℃	现货	-

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3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 46 46 0 1 0 0 0 0 0999 V2000 -0.9001 1.7021 2.0790 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7232 1.3162 1.9126 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9143 1.8222 -1.3504 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9246 0.8446 -1.0114 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5567 -0.0047 0.0111 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2189 2.8976 -0.4599 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2281 -1.6713 -0.7224 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5436 -2.8755 -0.0367 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9629 -0.2740 -0.1422 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9145 1.6078 -0.3505 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4702 0.9337 0.9650 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4448 1.8130 -0.4216 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0468 0.7779 1.0386 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9806 -2.9355 1.4319 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0187 -2.8438 -0.1115 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2282 0.5221 -0.3708 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7051 0.8265 -0.8840 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5334 -0.1327 -1.5529 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6257 0.0179 0.8568 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2563 -1.3247 -1.5061 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3487 -1.1741 0.9034 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6639 -1.8453 -0.2781 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3125 -1.8467 -0.7333 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9257 -1.6698 -1.7790 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8926 -3.7838 -0.5438 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3928 -0.2394 0.8676 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6146 0.9953 -1.2087 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8973 -0.0707 1.0532 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7848 2.4760 0.3858 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7005 2.3436 -1.3495 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9351 -0.3202 -0.7259 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0725 -2.9357 1.5160 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5906 -2.0963 2.0165 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6135 -3.8568 1.8977 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5619 -2.1831 0.6292 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6717 -2.5681 -1.1123 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6250 -3.8456 0.0990 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7832 2.7451 -0.5648 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5205 3.3749 -1.3086 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7083 1.1867 2.8813 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2178 0.2636 -2.5137 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3969 0.5351 1.7834 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5013 -1.8478 -2.4259 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6681 -1.5785 1.8594 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4330 2.5233 -1.7994 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2271 -2.7733 -0.2416 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 40 1 0 0 0 0 2 13 2 0 0 0 0 3 17 1 0 0 0 0 3 45 1 0 0 0 0 4 17 2 0 0 0 0 5 9 1 0 0 0 0 5 13 1 0 0 0 0 5 31 1 0 0 0 0 6 10 1 0 0 0 0 6 38 1 0 0 0 0 6 39 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 8 25 1 0 0 0 0 9 17 1 0 0 0 0 9 26 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 27 1 0 0 0 0 11 13 1 0 0 0 0 11 28 1 0 0 0 0 12 16 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 18 20 1 0 0 0 0 18 41 1 0 0 0 0 19 21 2 0 0 0 0 19 42 1 0 0 0 0 20 22 2 0 0 0 0 20 43 1 0 0 0 0 21 22 1 0 0 0 0 21 44 1 0 0 0 0 22 46 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-4-methylpentanoic acid

4.2 InChl

InChI=1S/C16H24N2O4/c1-10(2)8-13(16(21)22)18-15(20)14(19)12(17)9-11-6-4-3-5-7-11/h3-7,10,12-14,19H,8-9,17H2,1-2H3,(H,18,20)(H,21,22)/t12-,13+,14+/m1/s1

4.3 InChlKey

VGGGPCQERPFHOB-RDBSUJKOSA-N

4.4 Canonical SMILES

CC(C)CC(C(=O)O)NC(=O)C(C(CC1=CC=CC=C1)N)O

4.5 lsomeric SMILES

CC(C)C[C@@H](C(=O)O)NC(=O)[C@H]([C@@H](CC1=CC=CC=C1)N)O

4.6 SDF文件

补充中

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5. 波谱数据

5.1 ¹³C核磁共振谱(¹³C NMR)

5.2 ¹H核磁共振谱(¹H NMR)

5.3 质谱(MS)

补充中

5.4 红外光谱(IR)

补充中

5.5 紫外/可见光谱(UV/Vis)

补充中

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6. 相关药材

中文名称

英文名称

拉丁文名称

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7. 相关靶点

基因靶点

靶点位置

参考文献

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8. 相关疾病

疾病名称

疾病类型