CAS号:23593-75-1-克霉唑 - Clotrimazole-科华智慧

1. 主信息

英文名:	Clotrimazole
中文名:	克霉唑
CAS编号:	23593-75-1
化学分子式：	C₂₂H₁₇ClN₂
化学分子量：	344.8 g/mol
SMILES：	C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3Cl)N4C=CN=C4
来源：	-
结构类型：	-
其它名称或标识：	Bay b 5097 Canesten Clotrimazole FB b 5097 Kanesten

2. 供应商与价格

供应商	包装规格	含量	价格(元)	购买	环境要求	货期	说明
科华智慧	100mg	HPLC≥98%	120	点击购买	RT	现货	-
科华智慧	1g	BR，98%	24	点击购买	RT	现货	-
科华智慧	5g	BR，98%	32	点击购买	RT	现货	-
科华智慧	25g	BR，98%	57	点击购买	RT	现货	-
科华智慧	100g	BR，98%	152	点击购买	RT	现货	-

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3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 42 45 0 0 0 0 0 0 0999 V2000 0.6462 -0.1889 2.7630 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.4392 -0.0896 -1.7148 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1342 -0.9044 -3.5599 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1541 0.0030 -0.2084 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9178 -1.1183 0.2107 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4994 -0.0743 0.4304 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7245 1.3132 0.0975 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2608 -1.1960 1.5031 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3571 -1.8700 -0.8149 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4572 0.9030 0.1595 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1559 2.2192 0.9061 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8001 -1.1236 1.2987 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9290 1.3563 -0.4896 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1081 0.8548 -2.5651 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0359 -1.1218 -2.2673 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5572 0.3259 -3.7523 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1925 -2.1817 1.8284 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2889 -2.8556 -0.4897 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7156 0.8308 0.7570 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9185 3.3566 1.1717 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0584 -1.1959 1.8962 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6916 2.4937 -0.2240 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7066 -3.0115 0.8320 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0162 -0.2187 1.6253 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1863 3.4938 0.6066 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1690 -1.7775 -1.8705 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2603 1.7234 -0.5259 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7947 2.1549 1.4104 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1444 -1.9664 1.4827 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3473 0.6113 -1.1533 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3329 1.8223 -2.3801 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4033 -2.0052 -1.7610 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5086 0.7753 -4.7336 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5290 -2.3156 2.8534 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7052 -3.4900 -1.2671 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4633 1.5887 0.5423 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5303 4.1312 1.8269 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3008 -2.0242 2.5557 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6774 2.6027 -0.6669 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4356 -3.7760 1.0843 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9979 -0.2782 2.0858 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7807 4.3787 0.8147 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 4 1 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 3 15 2 0 0 0 0 3 16 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 2 0 0 0 0 6 12 1 0 0 0 0 7 11 2 0 0 0 0 7 13 1 0 0 0 0 8 17 2 0 0 0 0 9 18 1 0 0 0 0 9 26 1 0 0 0 0 10 19 1 0 0 0 0 10 27 1 0 0 0 0 11 20 1 0 0 0 0 11 28 1 0 0 0 0 12 21 2 0 0 0 0 12 29 1 0 0 0 0 13 22 2 0 0 0 0 13 30 1 0 0 0 0 14 16 2 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 17 23 1 0 0 0 0 17 34 1 0 0 0 0 18 23 2 0 0 0 0 18 35 1 0 0 0 0 19 24 2 0 0 0 0 19 36 1 0 0 0 0 20 25 2 0 0 0 0 20 37 1 0 0 0 0 21 24 1 0 0 0 0 21 38 1 0 0 0 0 22 25 1 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 25 42 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

1-[(2-chlorophenyl)-diphenylmethyl]imidazole

4.2 InChl

InChI=1S/C22H17ClN2/c23-21-14-8-7-13-20(21)22(25-16-15-24-17-25,18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-17H

4.3 InChlKey

VNFPBHJOKIVQEB-UHFFFAOYSA-N

4.4 Canonical SMILES

C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3Cl)N4C=CN=C4

4.5 lsomeric SMILES

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 28 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 3.95147 0.511189 0 0
M  V30 2 C 3.95147 -0.454328 0 0
M  V30 3 C 3.11531 -0.937086 0 0
M  V30 4 C 2.27915 -0.454328 0 0
M  V30 5 C 2.27915 0.511189 0 0
M  V30 6 C 3.11531 0.993948 0 0
M  V30 7 C 1.44299 -0.937086 0 0
M  V30 8 C 1.92575 -1.77325 0 0
M  V30 9 C 1.44299 -2.60941 0 0
M  V30 10 C 1.92575 -3.44557 0 0
M  V30 11 C 2.89126 -3.44557 0 0
M  V30 12 C 3.37402 -2.60941 0 0
M  V30 13 C 2.89126 -1.77325 0 0
M  V30 14 C -0.229338 -1.9026 0 0
M  V30 15 C -0.229338 -2.86812 0 0
M  V30 16 C -1.0655 -3.35088 0 0
M  V30 17 C -1.90166 -2.86812 0 0
M  V30 18 C -1.90166 -1.9026 0 0
M  V30 19 C -1.0655 -1.41985 0 0
M  V30 20 Cl -1.0655 -0.454328 0 0
M  V30 21 N 0.960228 -0.100924 0 0
M  V30 22 C 1.35294 0.78112 0 0
M  V30 23 C 0.63542 1.42718 0 0
M  V30 24 N -0.200742 0.944418 0 0
M  V30 25 C 0 -0 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 6
M  V30 2 2 1 2
M  V30 3 1 2 3
M  V30 4 2 3 4
M  V30 5 1 4 5
M  V30 6 1 4 7
M  V30 7 2 5 6
M  V30 8 1 7 8
M  V30 9 1 7 14
M  V30 10 1 7 21
M  V30 11 1 8 13
M  V30 12 2 8 9
M  V30 13 1 9 10
M  V30 14 2 10 11
M  V30 15 1 11 12
M  V30 16 2 12 13
M  V30 17 1 14 19
M  V30 18 2 14 15
M  V30 19 1 15 16
M  V30 20 2 16 17
M  V30 21 1 17 18
M  V30 22 2 18 19
M  V30 23 1 19 20
M  V30 24 1 21 25
M  V30 25 1 21 22
M  V30 26 2 22 23
M  V30 27 1 23 24
M  V30 28 2 24 25
M  V30 END BOND
M  V30 END CTAB
M  END

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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