3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 43 0 0 0 0 0 0 0999 V2000
-0.1239 -3.3480 -2.2593 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.9425 3.1285 1.2465 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5157 3.2413 -0.5309 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1706 -1.3404 0.1072 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5284 -0.8523 1.7794 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3997 2.3532 -0.9231 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1630 1.0742 0.3586 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4010 0.2505 -0.1427 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6062 1.2722 -1.1894 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5942 -0.9172 -0.2455 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6915 -1.5912 0.9738 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8204 2.5754 -0.9568 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9623 0.2625 1.1134 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7882 -1.4671 -1.2618 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0203 -2.7923 1.2285 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1108 -2.6681 -1.0214 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2264 -3.3188 0.2055 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6151 2.6525 0.1713 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8362 2.3496 -0.0508 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4355 0.4609 0.2962 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6036 -0.8463 0.7531 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5229 1.1632 -0.2239 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8589 -1.4514 0.6896 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7781 0.5582 -0.2871 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9462 -0.7490 0.1696 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3360 0.8653 -2.1717 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6742 1.5177 -1.2500 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0171 3.2706 -1.7798 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1446 3.0566 -0.0274 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6304 0.9631 1.5945 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7847 -1.0979 2.7257 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6934 -0.9614 -2.2190 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1095 -3.2993 2.1834 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9575 1.9865 -1.7611 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6966 -4.2518 0.3859 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4189 0.4974 0.7458 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7642 -1.4049 1.1594 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4641 2.1770 -0.5962 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9833 -2.4702 1.0463 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6178 1.1149 -0.6948 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8045 -0.7119 -0.2792 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
2 18 2 0 0 0 0
3 19 2 0 0 0 0
4 25 1 0 0 0 0
4 41 1 0 0 0 0
5 11 1 0 0 0 0
5 13 1 0 0 0 0
5 31 1 0 0 0 0
6 12 1 0 0 0 0
6 18 1 0 0 0 0
6 34 1 0 0 0 0
7 19 1 0 0 0 0
7 20 1 0 0 0 0
7 36 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 13 2 0 0 0 0
9 12 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 11 2 0 0 0 0
10 14 1 0 0 0 0
11 15 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 30 1 0 0 0 0
14 16 2 0 0 0 0
14 32 1 0 0 0 0
15 17 2 0 0 0 0
15 33 1 0 0 0 0
16 17 1 0 0 0 0
17 35 1 0 0 0 0
18 19 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
21 23 1 0 0 0 0
21 37 1 0 0 0 0
22 24 2 0 0 0 0
22 38 1 0 0 0 0
23 25 2 0 0 0 0
23 39 1 0 0 0 0
24 25 1 0 0 0 0
24 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[2-(5-chloro-1H-indol-3-yl)ethyl]-N'-(4-hydroxyphenyl)oxamide
4.2 InChl
InChI=1S/C18H16ClN3O3/c19-12-1-6-16-15(9-12)11(10-21-16)7-8-20-17(24)18(25)22-13-2-4-14(23)5-3-13/h1-6,9-10,21,23H,7-8H2,(H,20,24)(H,22,25)
4.3 InChlKey
VTBZZHGWMLUDKG-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1NC(=O)C(=O)NCCC2=CNC3=C2C=C(C=C3)Cl)O
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
