CAS号:76738-62-0-多效唑 - (2R,3R)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol-科华智慧

1. 主信息

英文名:	(2R,3R)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol
中文名:	多效唑
CAS编号:	76738-62-0
化学分子式：	C₁₅H₂₀ClN₃O
化学分子量：	293.79 g/mol
SMILES：	CC(C)(C)C(C(CC1=CC=C(C=C1)Cl)N2C=NC=N2)O
来源：	合成化合物
结构类型：	-
其它名称或标识：	1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol paclobutrazol paclobutrazol, (R,S)-(+-)-isomer paclobutrazol, (R,S)-isomer paclobutrazol, (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	250mg	HPLC≥95%	288	2-8℃	现货	-
科华智慧	1.2ml	100μg/ml in methylbenzene	80	2-8℃	现货	-
科华智慧	1.2ml	1000μg/ml in methylbenzene	208	2-8℃	现货	-
科华智慧	1.2ml	100μg/ml in methanol	64	-20℃，避光	现货	-
科华智慧	1.2ml	1000 μg/mL in methanol	166	-20℃，避光	现货	-
科华智慧	100g	高纯，95%	64	2-8℃	现货	-
科华智慧	500g	高纯，95%	224	2-8℃	现货	-

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3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 40 41 0 1 0 0 0 0 0999 V2000 5.6721 0.8567 -0.4973 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.1577 -1.0905 -0.6840 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4714 -1.4370 -0.1268 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4923 -2.1151 1.0051 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4289 -3.2866 -0.7302 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3124 1.2635 0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5508 -0.0996 0.1505 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0200 -0.0581 -0.1561 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1977 0.8897 0.7558 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3290 2.0100 1.3655 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7819 1.0018 -0.3875 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6910 2.1780 -1.0527 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2811 0.8803 0.4391 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0618 -2.0996 -1.1543 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1061 -0.0233 1.0869 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7793 1.7766 -0.4913 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0726 -3.2499 0.5875 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4702 -0.0308 0.7957 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1434 1.7689 -0.7826 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9888 0.8653 -0.1391 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6958 -0.4614 1.1775 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8821 0.2483 -1.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5336 1.9249 0.6974 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3376 0.6034 1.8073 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8205 1.4081 2.1386 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3317 2.2582 1.7309 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8844 2.9519 1.2848 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8589 0.5768 -1.3946 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2683 0.3145 0.3141 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3622 1.9322 -0.3889 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7090 2.5722 -0.7936 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6073 1.6572 -2.0135 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3291 3.0543 -1.2235 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9100 -1.9658 -0.3415 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1692 -1.7167 -2.1594 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7241 -0.7105 1.8350 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1277 2.4819 -0.9989 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2300 -4.0760 1.2648 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1180 -0.7370 1.3089 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5334 2.4725 -1.5136 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 7 1 0 0 0 0 2 34 1 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 3 14 1 0 0 0 0 4 17 2 0 0 0 0 5 14 2 0 0 0 0 5 17 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 7 21 1 0 0 0 0 8 9 1 0 0 0 0 8 22 1 0 0 0 0 9 13 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 35 1 0 0 0 0 15 18 1 0 0 0 0 15 36 1 0 0 0 0 16 19 2 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 18 20 2 0 0 0 0 18 39 1 0 0 0 0 19 20 1 0 0 0 0 19 40 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(2R,3R)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol

4.2 InChl

InChI=1S/C15H20ClN3O/c1-15(2,3)14(20)13(19-10-17-9-18-19)8-11-4-6-12(16)7-5-11/h4-7,9-10,13-14,20H,8H2,1-3H3/t13-,14+/m1/s1

4.3 InChlKey

RMOGWMIKYWRTKW-KGLIPLIRSA-N

4.4 Canonical SMILES

CC(C)(C)C(C(CC1=CC=C(C=C1)Cl)N2C=NC=N2)O

4.5 lsomeric SMILES

CC(C)(C)[C@H]([C@@H](CC1=CC=C(C=C1)Cl)N2C=NC=N2)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