CAS号:139481-59-7-坎地沙坦 - Candesartan-科华智慧

1. 主信息

英文名:	Candesartan
中文名:	坎地沙坦
CAS编号:	139481-59-7
化学分子式：	C₂₄H₂₀N₆O₃
化学分子量：	440.5 g/mol
SMILES：	CCOC1=NC2=CC=CC(=C2N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5)C(=O)O
来源：	合成化合物
结构类型：	-
其它名称或标识：	2-ethoxy-1-((2'-(1H-tetrazol-5-yl)(1,1'-biphenyl)-4-yl)methyl)-1H-benzimidazole-7-carboxylic acid 2-ethoxy-7-carboxy-1-(2'-(1H-tetrazol-5-yl)biphenyl-4-yl)methylbenzimidazole candesartan CV 11974 CV-11974

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	5mg	HPLC≥95%	128	-20℃	现货	-
科华智慧	100mg	≥99%	32	-20℃	现货	-
科华智慧	1g	≥99%	102	-20℃	现货	-
科华智慧	5g	≥99%	256	-20℃	现货	-
科华智慧	25g	≥99%	768	-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 53 57 0 0 0 0 0 0 0999 V2000 2.9731 -2.8921 -0.2881 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8797 2.3343 1.5278 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6383 2.1286 2.9530 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7292 -0.6696 0.4891 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9288 -1.0387 -1.3452 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2024 2.4081 -0.2801 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7927 1.2083 -2.1564 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4168 3.0338 -1.1679 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1473 2.3600 -2.2946 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9091 -0.9648 1.6426 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1638 0.5655 0.0814 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4445 -0.9295 1.2985 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9103 0.3083 -1.0653 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2116 -1.5946 -0.3945 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9737 1.8464 0.6010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0010 -1.5496 0.1392 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4415 -0.2771 2.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2575 -0.8641 0.6636 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5102 1.3808 -1.7466 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3585 -1.5168 -0.1799 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7990 -0.2443 1.8261 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5777 2.9020 -0.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6657 -0.8308 0.3331 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3328 2.6754 -1.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2168 0.1947 -0.4394 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1956 2.1063 1.7978 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5201 -3.7877 -1.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4857 -1.8584 0.8054 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5795 0.1923 -0.7374 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8484 -1.8607 0.5073 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4085 1.2735 -0.9462 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3953 -0.8354 -0.2641 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1179 -5.2041 -0.9101 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1792 -0.3009 2.4644 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1637 -1.9746 1.9887 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6482 -2.0852 -0.5396 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0990 0.1965 3.0606 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0987 1.2153 -2.6434 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7004 -2.0079 -1.0880 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4866 0.2665 2.4961 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4636 3.9227 0.2697 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7903 3.5161 -1.7583 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1349 -3.5281 -2.2548 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6129 -3.7030 -1.2661 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0786 -2.6672 1.4083 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0233 0.9833 -1.3378 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4836 -2.6608 0.8757 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4563 -0.8374 -0.4962 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5192 -5.9166 -1.6362 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4826 -5.4717 0.0870 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0273 -5.2998 -0.8859 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3695 2.5301 2.3425 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0467 3.9626 -0.9965 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 27 1 0 0 0 0 2 26 1 0 0 0 0 2 52 1 0 0 0 0 3 26 2 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 4 14 1 0 0 0 0 5 13 1 0 0 0 0 5 14 2 0 0 0 0 6 8 1 0 0 0 0 6 31 2 0 0 0 0 7 9 2 0 0 0 0 7 31 1 0 0 0 0 8 9 1 0 0 0 0 8 53 1 0 0 0 0 10 12 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 13 1 0 0 0 0 11 15 2 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 13 19 2 0 0 0 0 15 22 1 0 0 0 0 15 26 1 0 0 0 0 16 20 1 0 0 0 0 16 36 1 0 0 0 0 17 21 2 0 0 0 0 17 37 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 22 24 2 0 0 0 0 22 41 1 0 0 0 0 23 25 1 0 0 0 0 23 28 2 0 0 0 0 24 42 1 0 0 0 0 25 29 2 0 0 0 0 25 31 1 0 0 0 0 27 33 1 0 0 0 0 27 43 1 0 0 0 0 27 44 1 0 0 0 0 28 30 1 0 0 0 0 28 45 1 0 0 0 0 29 32 1 0 0 0 0 29 46 1 0 0 0 0 30 32 2 0 0 0 0 30 47 1 0 0 0 0 32 48 1 0 0 0 0 33 49 1 0 0 0 0 33 50 1 0 0 0 0 33 51 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid

4.2 InChl

InChI=1S/C24H20N6O3/c1-2-33-24-25-20-9-5-8-19(23(31)32)21(20)30(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-26-28-29-27-22/h3-13H,2,14H2,1H3,(H,31,32)(H,26,27,28,29)

4.3 InChlKey

HTQMVQVXFRQIKW-UHFFFAOYSA-N

4.4 Canonical SMILES

CCOC1=NC2=CC=CC(=C2N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5)C(=O)O

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