3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 38 0 0 0 0 0 0 0999 V2000
-3.5126 -3.3354 -0.7274 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-5.9242 -1.2958 -0.0804 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.0302 3.0501 1.3462 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0942 1.2470 -1.7979 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1251 2.0681 1.0214 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6546 -0.3173 1.4093 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4196 0.8051 -1.9280 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4055 0.7300 0.5977 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6048 0.0026 0.3577 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9765 0.2602 0.4527 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6687 0.8651 0.6308 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7580 1.9965 1.0038 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8137 0.3509 -0.7938 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0945 -0.2131 -0.4364 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9348 -0.6024 0.8911 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8881 -1.3107 -0.0667 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0073 0.4782 0.5000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2602 -0.3921 -1.1503 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2223 -1.7115 -0.2024 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2640 -0.8293 0.0775 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9876 -1.2016 1.5600 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3222 -0.9954 -0.4764 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1880 -1.3968 0.8665 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3349 1.7476 -3.0552 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6601 2.8848 1.2822 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0731 -1.9963 -0.2846 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8085 1.1766 0.7216 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3548 -0.0828 -2.1841 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8927 -1.5141 2.5944 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2647 -1.1597 -0.9919 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0294 -1.8653 1.3705 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6346 3.7771 1.5772 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3677 2.0919 -2.9556 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2989 0.9572 -3.8112 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2899 2.5922 -3.3614 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
2 20 1 0 0 0 0
3 12 1 0 0 0 0
3 32 1 0 0 0 0
4 7 1 0 0 0 0
4 24 1 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
5 25 1 0 0 0 0
6 10 2 0 0 0 0
6 15 1 0 0 0 0
7 13 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 12 2 0 0 0 0
9 11 1 0 0 0 0
9 16 2 0 0 0 0
10 13 1 0 0 0 0
11 17 2 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
14 18 2 0 0 0 0
15 21 2 0 0 0 0
16 19 1 0 0 0 0
16 26 1 0 0 0 0
17 20 1 0 0 0 0
17 27 1 0 0 0 0
18 22 1 0 0 0 0
18 28 1 0 0 0 0
19 20 2 0 0 0 0
21 23 1 0 0 0 0
21 29 1 0 0 0 0
22 23 2 0 0 0 0
22 30 1 0 0 0 0
23 31 1 0 0 0 0
24 33 1 0 0 0 0
24 34 1 0 0 0 0
24 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5,6-dichloro-3-[(3Z)-3-methoxyiminoindol-2-yl]-1H-indol-2-ol
4.2 InChl
InChI=1S/C17H11Cl2N3O2/c1-24-22-15-8-4-2-3-5-12(8)20-16(15)14-9-6-10(18)11(19)7-13(9)21-17(14)23/h2-7,21,23H,1H3/b22-15-
4.3 InChlKey
TVZDUDDLASVAOM-JCMHNJIXSA-N
4.4 Canonical SMILES
CON=C1C2=CC=CC=C2N=C1C3=C(NC4=CC(=C(C=C43)Cl)Cl)O
4.5 lsomeric SMILES
CO/N=C\1/C2=CC=CC=C2N=C1C3=C(NC4=CC(=C(C=C43)Cl)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
