3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 41 0 0 0 0 0 0 0999 V2000
6.7364 -2.6036 -0.8962 I 0 0 0 0 0 0 0 0 0 0 0 0
1.9270 -2.5423 2.1462 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.6521 1.9864 0.5185 F 0 0 0 0 0 0 0 0 0 0 0 0
1.6371 4.4931 0.1896 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.9417 -0.8194 0.0534 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3558 -1.0191 -0.6286 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0812 0.2902 0.1648 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0432 -0.2578 0.3404 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.1730 -1.5810 0.3626 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4811 -1.3970 -0.3427 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3932 -2.2135 -0.9766 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2410 -0.4234 0.4707 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7615 0.0771 -0.2056 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8549 1.2131 -0.0975 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5031 1.0359 0.1674 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3709 2.4982 -0.2653 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3451 2.1439 0.2644 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3154 -0.8003 0.0822 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5291 3.6061 -0.1682 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8289 3.4289 0.0966 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8303 -1.8532 0.8448 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0769 -0.2692 -0.9628 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0952 -2.3701 0.5645 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3417 -0.7862 -1.2432 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8510 -1.8366 -0.4795 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1312 -2.2376 1.2222 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3428 -1.9237 0.0494 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7116 -0.4364 -0.7863 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8931 -1.7961 -1.8419 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5254 -3.2879 -1.0119 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5792 0.4144 -0.1523 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2081 -0.0851 1.5135 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4646 1.1469 0.5488 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4164 2.6781 -0.4994 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4042 -0.9160 0.7769 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9289 4.6065 -0.3045 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6981 0.5279 -1.5970 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4883 -3.1892 1.1632 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9115 -0.3602 -2.0652 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
2 21 1 0 0 0 0
3 17 1 0 0 0 0
4 20 1 0 0 0 0
5 7 1 0 0 0 0
5 12 1 0 0 0 0
6 13 2 0 0 0 0
7 13 1 0 0 0 0
7 33 1 0 0 0 0
8 15 1 0 0 0 0
8 18 1 0 0 0 0
8 35 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 26 1 0 0 0 0
10 11 1 0 0 0 0
10 27 1 0 0 0 0
10 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
13 14 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
15 17 1 0 0 0 0
16 19 2 0 0 0 0
16 34 1 0 0 0 0
17 20 2 0 0 0 0
18 21 2 0 0 0 0
18 22 1 0 0 0 0
19 20 1 0 0 0 0
19 36 1 0 0 0 0
21 23 1 0 0 0 0
22 24 2 0 0 0 0
22 37 1 0 0 0 0
23 25 2 0 0 0 0
23 38 1 0 0 0 0
24 25 1 0 0 0 0
24 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(2-chloro-4-iodoanilino)-N-(cyclopropylmethoxy)-3,4-difluorobenzamide
4.2 InChl
InChI=1S/C17H14ClF2IN2O2/c18-12-7-10(21)3-6-14(12)22-16-11(4-5-13(19)15(16)20)17(24)23-25-8-9-1-2-9/h3-7,9,22H,1-2,8H2,(H,23,24)
4.3 InChlKey
GFMMXOIFOQCCGU-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC1CONC(=O)C2=C(C(=C(C=C2)F)F)NC3=C(C=C(C=C3)I)Cl
4.5 lsomeric SMILES
-
4.6 SDF文件
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)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
