3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 40 0 0 0 0 0 0 0999 V2000
7.6448 2.1599 0.6724 I 0 0 0 0 0 0 0 0 0 0 0 0
5.9214 -2.7066 -2.3788 I 0 0 0 0 0 0 0 0 0 0 0 0
-2.5870 -3.5010 0.9356 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-7.4682 1.9624 -2.3771 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-3.8870 -0.8222 1.3509 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4229 2.2487 1.0926 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9785 1.7266 0.3425 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5531 -0.5803 0.2903 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1643 -0.6503 0.5606 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7653 0.3117 -0.1226 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5497 -0.7856 1.0888 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4539 -1.8879 0.6096 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5431 0.5212 0.7696 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3653 0.5571 0.1970 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8216 -1.9562 0.8757 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9105 0.4530 1.0356 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7680 1.1672 0.3338 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0960 -0.7983 -0.8996 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7311 -0.1661 0.4723 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1016 0.9125 0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4295 -1.0531 -1.2202 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4323 -0.1978 -0.7636 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5410 -0.3219 -0.8892 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7442 0.6297 0.9773 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3917 0.3398 -1.7748 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5951 1.2913 0.0917 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4189 1.1462 -1.2844 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9924 -1.4921 0.1949 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1179 -2.7976 0.4424 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1220 1.5150 0.7480 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4605 1.3742 1.2108 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3308 -1.4569 -1.3021 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4717 -0.3988 -1.0150 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7615 -0.9582 -1.2969 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8822 0.7438 2.0483 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2452 0.2145 -2.8445 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3909 1.9165 0.4883 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4946 2.2013 1.3689 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
2 21 1 0 0 0 0
3 15 1 0 0 0 0
4 27 1 0 0 0 0
5 11 1 0 0 0 0
5 19 1 0 0 0 0
6 17 1 0 0 0 0
6 38 1 0 0 0 0
7 14 2 0 0 0 0
8 9 1 0 0 0 0
8 14 1 0 0 0 0
8 28 1 0 0 0 0
9 12 2 0 0 0 0
9 13 1 0 0 0 0
10 14 1 0 0 0 0
10 17 2 0 0 0 0
10 18 1 0 0 0 0
11 15 2 0 0 0 0
11 16 1 0 0 0 0
12 15 1 0 0 0 0
12 29 1 0 0 0 0
13 16 2 0 0 0 0
13 30 1 0 0 0 0
16 31 1 0 0 0 0
17 20 1 0 0 0 0
18 21 2 0 0 0 0
18 32 1 0 0 0 0
19 23 2 0 0 0 0
19 24 1 0 0 0 0
20 22 2 0 0 0 0
21 22 1 0 0 0 0
22 33 1 0 0 0 0
23 25 1 0 0 0 0
23 34 1 0 0 0 0
24 26 2 0 0 0 0
24 35 1 0 0 0 0
25 27 2 0 0 0 0
25 36 1 0 0 0 0
26 27 1 0 0 0 0
26 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[3-chloro-4-(4-chlorophenoxy)phenyl]-2-hydroxy-3,5-diiodobenzamide
4.2 InChl
InChI=1S/C19H11Cl2I2NO3/c20-10-1-4-13(5-2-10)27-17-6-3-12(9-15(17)21)24-19(26)14-7-11(22)8-16(23)18(14)25/h1-9,25H,(H,24,26)
4.3 InChlKey
NEMNPWINWMHUMR-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1OC2=C(C=C(C=C2)NC(=O)C3=C(C(=CC(=C3)I)I)O)Cl)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
