3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 32 0 0 0 0 0 0 0999 V2000
1.2595 -2.6954 0.5102 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.0255 2.6293 -0.4183 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-4.2096 -3.0048 0.4616 Cl 0 0 0 0 0 0 0 0 0 0 0 0
6.1908 -0.7717 -0.4407 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.2039 2.2210 -1.3183 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3840 0.1711 0.1795 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0701 1.0441 1.0969 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2723 0.4931 0.3444 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3672 1.2336 1.2125 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6614 1.0102 -0.8914 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7626 -0.0529 0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7514 -0.7481 0.7632 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9576 2.2106 2.2340 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5297 0.2860 -1.7083 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2778 -1.3424 0.1642 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6168 1.0143 -0.2457 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6196 -1.4724 -0.0537 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0087 -0.9555 -1.2895 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6472 -1.5647 0.0186 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9861 0.7920 -0.3916 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5013 -0.4975 -0.2595 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4460 -1.1497 1.7271 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6565 1.8985 3.2377 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5659 3.2115 2.0338 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0487 2.2295 2.1722 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1936 -0.6311 -0.0513 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8411 0.6765 -2.6734 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6843 -1.5089 -1.9366 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0513 -2.5697 0.1214 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6542 1.6229 -0.6085 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5803 2.4119 -2.1945 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
2 16 1 0 0 0 0
3 17 1 0 0 0 0
4 21 1 0 0 0 0
5 10 1 0 0 0 0
5 31 1 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
6 26 1 0 0 0 0
7 9 2 0 0 0 0
8 9 1 0 0 0 0
8 10 2 0 0 0 0
8 12 1 0 0 0 0
9 13 1 0 0 0 0
10 14 1 0 0 0 0
11 15 2 0 0 0 0
11 16 1 0 0 0 0
12 17 2 0 0 0 0
12 22 1 0 0 0 0
13 23 1 0 0 0 0
13 24 1 0 0 0 0
13 25 1 0 0 0 0
14 18 2 0 0 0 0
14 27 1 0 0 0 0
15 19 1 0 0 0 0
16 20 2 0 0 0 0
17 18 1 0 0 0 0
18 28 1 0 0 0 0
19 21 2 0 0 0 0
19 29 1 0 0 0 0
20 21 1 0 0 0 0
20 30 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-chloro-2-[(Z)-C-methyl-N-(2,4,6-trichloroanilino)carbonimidoyl]phenol
4.2 InChl
InChI=1S/C14H10Cl4N2O/c1-7(10-4-8(15)2-3-13(10)21)19-20-14-11(17)5-9(16)6-12(14)18/h2-6,20-21H,1H3/b19-7-
4.3 InChlKey
CYVDGZYJHHYIIU-GXHLCREISA-N
4.4 Canonical SMILES
CC(=NNC1=C(C=C(C=C1Cl)Cl)Cl)C2=C(C=CC(=C2)Cl)O
4.5 lsomeric SMILES
C/C(=N/NC1=C(C=C(C=C1Cl)Cl)Cl)/C2=C(C=CC(=C2)Cl)O
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