3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 46 0 1 0 0 0 0 0999 V2000
7.6438 2.7809 0.1580 I 0 0 0 0 0 0 0 0 0 0 0 0
6.5508 -2.6968 -2.0242 I 0 0 0 0 0 0 0 0 0 0 0 0
-1.9635 -0.6282 3.3149 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-6.8940 3.3119 -1.7993 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.5131 0.8707 1.6788 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5473 2.3450 1.0445 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8356 -0.5299 -0.0775 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7077 -3.4568 0.2197 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7456 -1.0648 0.8387 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2735 -0.9211 0.6234 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4168 -0.8623 -0.9211 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7847 -0.9919 -0.6811 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4433 -0.6637 0.1463 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5486 0.0529 0.1649 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3945 -0.7209 1.6879 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0266 -0.5912 1.4478 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0790 -0.9421 -2.3285 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6404 1.2693 0.7988 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1456 -0.2061 -1.0463 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7703 0.2008 0.6672 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2782 -2.4140 0.4940 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1397 0.1696 0.1709 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3723 2.2864 0.1859 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8775 0.8109 -1.6593 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9908 2.0573 -1.0433 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0020 1.2476 0.3710 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5838 -0.9606 -0.5151 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3086 1.1954 -0.1149 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8902 -1.0131 -1.0011 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7527 0.0649 -0.8010 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0042 -0.9731 1.8997 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4582 -1.1592 -1.5173 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6433 -0.4721 2.2936 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6479 -0.0436 -2.5902 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7101 -1.8269 -2.4628 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7451 -1.0176 -3.0466 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1406 -0.8418 -0.9951 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1621 1.4558 1.7551 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0618 -1.1546 -1.5656 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4520 3.2525 0.6776 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3502 0.6199 -2.6194 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9395 -1.8255 -0.6530 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7713 0.0214 -1.1811 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5841 2.3153 1.1529 H 0 0 0 0 0 0 0 0 0 0 0 0
1 28 1 0 0 0 0
2 29 1 0 0 0 0
3 15 1 0 0 0 0
4 25 1 0 0 0 0
5 20 2 0 0 0 0
6 26 1 0 0 0 0
6 44 1 0 0 0 0
7 13 1 0 0 0 0
7 20 1 0 0 0 0
7 37 1 0 0 0 0
8 21 3 0 0 0 0
9 10 1 0 0 0 0
9 14 1 0 0 0 0
9 21 1 0 0 0 0
9 31 1 0 0 0 0
10 12 1 0 0 0 0
10 15 2 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
11 17 1 0 0 0 0
12 32 1 0 0 0 0
13 16 2 0 0 0 0
14 18 2 0 0 0 0
14 19 1 0 0 0 0
15 16 1 0 0 0 0
16 33 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
18 23 1 0 0 0 0
18 38 1 0 0 0 0
19 24 2 0 0 0 0
19 39 1 0 0 0 0
20 22 1 0 0 0 0
22 26 2 0 0 0 0
22 27 1 0 0 0 0
23 25 2 0 0 0 0
23 40 1 0 0 0 0
24 25 1 0 0 0 0
24 41 1 0 0 0 0
26 28 1 0 0 0 0
27 29 2 0 0 0 0
27 42 1 0 0 0 0
28 30 2 0 0 0 0
29 30 1 0 0 0 0
30 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-2-hydroxy-3,5-diiodobenzamide
4.2 InChl
InChI=1S/C22H14Cl2I2N2O2/c1-11-6-15(17(10-27)12-2-4-13(23)5-3-12)18(24)9-20(11)28-22(30)16-7-14(25)8-19(26)21(16)29/h2-9,17,29H,1H3,(H,28,30)
4.3 InChlKey
JMPFSEBWVLAJKM-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=C(C=C1NC(=O)C2=C(C(=CC(=C2)I)I)O)Cl)C(C#N)C3=CC=C(C=C3)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
