CAS号:284461-73-0-索拉菲尼 - Sorafenib-科华智慧

1. 主信息

英文名:	Sorafenib
中文名:	索拉菲尼
CAS编号:	284461-73-0
化学分子式：	C₂₁H₁₆ClF₃N₄O₃
化学分子量：	464.8 g/mol
SMILES：	CNC(=O)C1=NC=CC(=C1)OC2=CC=C(C=C2)NC(=O)NC3=CC(=C(C=C3)Cl)C(F)(F)F
来源：	-
结构类型：	-
其它名称或标识：	4-(4-(3-(4-Chloro-3-trifluoromethylphenyl)ureido)phenoxy)pyridine-2-carboxylic acid methyamide-4-methylbenzenesulfonate BAY 43 9006 BAY 43-9006 BAY 439006 BAY 545 9085

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	20mg	HPLC≥98%	238	点击购买	-20℃	现货	-
科华智慧	250mg	≥98%	198	点击购买	-20℃	现货	-
科华智慧	1g	≥98%	504	点击购买	-20℃	现货	-
科华智慧	5g	≥98%	1400	点击购买	-20℃	现货	-
科华智慧	25g	≥98%	3200	点击购买	-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 48 50 0 0 0 0 0 0 0999 V2000 7.7854 2.0528 1.6778 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.6449 -0.6121 -1.8761 F 0 0 0 0 0 0 0 0 0 0 0 0 8.2926 1.3717 -1.2854 F 0 0 0 0 0 0 0 0 0 0 0 0 8.7282 -0.3356 -0.0110 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.6181 -2.3969 0.0885 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3131 -0.0372 1.1635 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1711 2.2897 -1.7172 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9721 -0.7178 -0.3445 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8074 -1.4806 -0.6055 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.0459 0.8760 0.9036 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.8717 3.1925 -0.4250 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1137 -0.0687 0.1262 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4730 0.4164 -0.0616 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3322 -0.2336 -0.5325 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5769 -1.7139 -0.4287 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0361 0.7462 1.2556 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2869 -2.1710 -0.0825 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3955 1.2312 1.0677 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2425 -2.5451 -1.3144 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2374 -1.1063 0.6264 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1770 1.3962 1.7263 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6072 -2.7753 -1.1401 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6020 -1.3366 0.8008 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6552 -0.6790 0.1756 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7590 0.2148 -0.7966 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4264 -1.3058 0.3604 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2683 -0.1501 -0.3740 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1022 0.9122 -0.0637 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3718 -1.4007 1.3590 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1564 -0.2825 1.5917 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9960 2.1637 -0.7938 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9045 4.4851 -1.0706 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3822 -0.8707 -1.4123 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1325 0.9249 1.8205 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1068 -1.2941 -1.1715 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7226 -3.0206 -2.1414 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7807 -0.4536 1.3550 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2323 -1.9556 -1.3979 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1011 2.0284 2.6076 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1356 -3.4262 -1.8313 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1017 -0.8721 1.6470 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5423 -0.0769 -1.1764 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5022 -2.3054 1.9409 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9192 -0.2900 2.3632 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5452 3.0188 0.3155 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9286 4.7278 -1.4979 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6556 4.4529 -1.8637 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1857 5.2355 -0.3282 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 25 1 0 0 0 0 3 25 1 0 0 0 0 4 25 1 0 0 0 0 5 17 1 0 0 0 0 5 26 1 0 0 0 0 6 24 2 0 0 0 0 7 31 2 0 0 0 0 8 12 1 0 0 0 0 8 24 1 0 0 0 0 8 35 1 0 0 0 0 9 15 1 0 0 0 0 9 24 1 0 0 0 0 9 38 1 0 0 0 0 10 28 2 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 11 45 1 0 0 0 0 12 14 2 0 0 0 0 12 16 1 0 0 0 0 13 14 1 0 0 0 0 13 18 2 0 0 0 0 13 25 1 0 0 0 0 14 33 1 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 16 21 2 0 0 0 0 16 34 1 0 0 0 0 17 22 2 0 0 0 0 17 23 1 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 19 36 1 0 0 0 0 20 23 2 0 0 0 0 20 37 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 26 27 2 0 0 0 0 26 29 1 0 0 0 0 27 28 1 0 0 0 0 27 42 1 0 0 0 0 28 31 1 0 0 0 0 29 30 2 0 0 0 0 29 43 1 0 0 0 0 30 44 1 0 0 0 0 32 46 1 0 0 0 0 32 47 1 0 0 0 0 32 48 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide

4.2 InChl

InChI=1S/C21H16ClF3N4O3/c1-26-19(30)18-11-15(8-9-27-18)32-14-5-2-12(3-6-14)28-20(31)29-13-4-7-17(22)16(10-13)21(23,24)25/h2-11H,1H3,(H,26,30)(H2,28,29,31)

4.3 InChlKey

MLDQJTXFUGDVEO-UHFFFAOYSA-N

4.4 Canonical SMILES

CNC(=O)C1=NC=CC(=C1)OC2=CC=C(C=C2)NC(=O)NC3=CC(=C(C=C3)Cl)C(F)(F)F

4.5 lsomeric SMILES

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 34 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 10.3923 -1 0 0
M  V30 2 N 10.3923 -1.55431e-15 0 0
M  V30 3 C 9.52628 0.5 0 0
M  V30 4 O 9.52628 1.5 0 0
M  V30 5 C 8.66025 -1.88738e-15 0 0
M  V30 6 N 8.66025 -1 0 0
M  V30 7 C 7.79423 -1.5 0 0
M  V30 8 C 6.9282 -1 0 0
M  V30 9 C 6.9282 -1.77636e-15 0 0
M  V30 10 C 7.79423 0.5 0 0
M  V30 11 O 6.06218 0.5 0 0
M  V30 12 C 5.19615 -2.55351e-15 0 0
M  V30 13 C 5.19615 -1 0 0
M  V30 14 C 4.33013 -1.5 0 0
M  V30 15 C 3.4641 -1 0 0
M  V30 16 C 3.4641 -2.44249e-15 0 0
M  V30 17 C 4.33013 0.5 0 0
M  V30 18 N 2.59808 -1.5 0 0
M  V30 19 C 1.73205 -1 0 0
M  V30 20 O 1.73205 -1.44329e-15 0 0
M  V30 21 N 0.866025 -1.5 0 0
M  V30 22 C -1.58406e-15 -1 0 0
M  V30 23 C -0.866025 -1.5 0 0
M  V30 24 C -1.73205 -1 0 0
M  V30 25 C -1.73205 2.33147e-15 0 0
M  V30 26 C -0.866025 0.5 0 0
M  V30 27 C -0 -0 0 0
M  V30 28 Cl -2.59808 0.5 0 0
M  V30 29 C -2.59808 -1.5 0 0
M  V30 30 F -3.09808 -2.36603 0 0
M  V30 31 F -2.09808 -2.36603 0 0
M  V30 32 F -3.4641 -1 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 2 3 4
M  V30 4 1 3 5
M  V30 5 1 5 10
M  V30 6 2 5 6
M  V30 7 1 6 7
M  V30 8 2 7 8
M  V30 9 1 8 9
M  V30 10 2 9 10
M  V30 11 1 9 11
M  V30 12 1 11 12
M  V30 13 1 12 17
M  V30 14 2 12 13
M  V30 15 1 13 14
M  V30 16 2 14 15
M  V30 17 1 15 16
M  V30 18 1 15 18
M  V30 19 2 16 17
M  V30 20 1 18 19
M  V30 21 2 19 20
M  V30 22 1 19 21
M  V30 23 1 21 22
M  V30 24 1 22 27
M  V30 25 2 22 23
M  V30 26 1 23 24
M  V30 27 2 24 25
M  V30 28 1 24 29
M  V30 29 1 25 26
M  V30 30 1 25 28
M  V30 31 2 26 27
M  V30 32 1 29 30
M  V30 33 1 29 31
M  V30 34 1 29 32
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