CAS号:129586-32-9-4-chlorophenyl-2-(1H-1,2,4-triazol-yl)cycloheptanol - 4-Chlorophenyl-2-(1H-1,2,4-triazol-yl)cycloheptanol-科华智慧

1. 主信息

英文名:	4-Chlorophenyl-2-(1H-1,2,4-triazol-yl)cycloheptanol
中文名:	4-chlorophenyl-2-(1H-1,2,4-triazol-yl)cycloheptanol
CAS编号:	129586-32-9
化学分子式：	C₁₅H₁₈ClN₃O
化学分子量：	291.77 g/mol
SMILES：	C1CCC(C(CC1)(C2=CC=C(C=C2)Cl)O)N3C=NC=N3
来源：	合成化合物
结构类型：	-
其它名称或标识：	4-chlorophenyl-2-(1H-1,2,4-triazol-yl)cycloheptanol 4-chlorophenyl-2-(1H-1,2,4-triazol-yl)cycloheptanol, (cis)-isomer 4-chlorophenyl-2-(1H-1,2,4-triazol-yl)cycloheptanol, cis-(+)-isomer 4-chlorophenyl-2-(1H-1,2,4-triazol-yl)cycloheptanol, cis-(-)-isomer 4-chlorophenyl-2-(1H-1,2,4-triazol-yl)cycloheptanol, trans-(+-)-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	10mg	HPLC≥98%	5200	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 38 40 0 1 0 0 0 0 0999 V2000 5.2379 0.9943 0.2405 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.1811 0.7571 -1.5889 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5823 -1.7197 0.2056 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5615 -2.2005 -1.0344 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6661 -3.4743 0.4158 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7842 0.7912 -0.2146 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3477 -0.4834 0.5107 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3730 2.0861 0.4115 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8516 -0.7670 0.3231 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7481 2.5510 -0.0712 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7866 0.3531 0.7752 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8451 1.5044 -0.2189 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7528 0.8439 -0.0985 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3446 0.9307 1.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5305 0.8035 -1.2494 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1377 -2.4637 1.0662 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7347 0.9779 1.2611 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9207 0.8504 -1.1443 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2132 -3.2727 -0.8565 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5228 0.9378 0.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1918 -0.3491 1.5915 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6922 2.9254 0.2061 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3889 1.9975 1.5060 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1044 -1.6622 0.9085 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0671 -1.0319 -0.7200 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6361 3.0661 -1.0341 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0964 3.3221 0.6288 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5310 0.7033 1.7815 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7952 -0.0749 0.8445 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8443 1.1123 -1.2434 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8092 2.0173 -0.1066 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0630 -0.1486 -1.9216 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7502 0.9637 2.0643 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0991 0.7358 -2.2429 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2516 -2.2479 2.1192 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1901 1.0455 2.2457 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5226 0.8178 -2.0489 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4563 -3.9270 -1.6803 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 6 1 0 0 0 0 2 32 1 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 3 16 1 0 0 0 0 4 19 2 0 0 0 0 5 16 2 0 0 0 0 5 19 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 13 1 0 0 0 0 7 9 1 0 0 0 0 7 21 1 0 0 0 0 8 10 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 11 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 12 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 12 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 17 1 0 0 0 0 14 33 1 0 0 0 0 15 18 2 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 17 20 2 0 0 0 0 17 36 1 0 0 0 0 18 20 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

1-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)cycloheptan-1-ol

4.2 InChl

InChI=1S/C15H18ClN3O/c16-13-7-5-12(6-8-13)15(20)9-3-1-2-4-14(15)19-11-17-10-18-19/h5-8,10-11,14,20H,1-4,9H2

4.3 InChlKey

WRGKWWRFSUGDPX-UHFFFAOYSA-N

4.4 Canonical SMILES

C1CCC(C(CC1)(C2=CC=C(C=C2)Cl)O)N3C=NC=N3

4.5 lsomeric SMILES

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