3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 47 0 0 0 0 0 0 0999 V2000
3.6015 5.1845 1.4994 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.5817 -3.2010 0.8928 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9861 -1.8675 -1.3934 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7026 -0.6667 -1.0699 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9053 -0.4914 0.5345 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.1509 2.1185 0.0756 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2944 -1.6745 -0.3424 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2664 -2.4187 0.2404 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4038 0.3405 -1.8365 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0389 -1.8225 -0.1627 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3397 -0.7480 -0.9676 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6473 -1.9812 -0.1576 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7049 1.5555 -1.0012 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6027 -3.5235 1.0477 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2958 -2.2269 0.1765 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9567 -3.0814 0.6471 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9518 -3.8422 1.2414 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8979 1.6215 -0.2944 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7848 2.5938 -0.9476 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5201 -1.4939 -0.3300 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1761 2.7473 0.4808 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0631 3.7194 -0.1724 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2588 3.7962 0.5419 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0006 0.3892 0.3797 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2439 1.3464 1.3450 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8091 0.2777 -0.7343 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3288 2.1850 1.1467 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8690 1.1640 -0.8393 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7795 0.6060 -2.6990 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3183 -0.0980 -2.2517 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2972 -0.0358 -1.4762 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4409 -1.4141 -0.6292 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8365 -4.1306 1.5208 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9978 -3.3499 0.8069 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2171 -4.6939 1.8620 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6324 0.8254 -0.3424 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8503 2.5447 -1.4994 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1135 2.7951 1.0291 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3388 4.5290 -0.1340 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3516 -0.3572 1.3779 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6211 1.4505 2.2264 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6857 -0.4416 -1.5293 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5727 2.9576 1.8685 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5415 1.1285 -1.6903 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
2 15 2 0 0 0 0
3 20 2 0 0 0 0
4 7 1 0 0 0 0
4 9 1 0 0 0 0
4 11 1 0 0 0 0
5 20 1 0 0 0 0
5 24 1 0 0 0 0
5 40 1 0 0 0 0
6 27 2 0 0 0 0
6 28 1 0 0 0 0
7 8 1 0 0 0 0
7 12 2 0 0 0 0
8 10 1 0 0 0 0
8 14 2 0 0 0 0
9 13 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 11 2 0 0 0 0
10 15 1 0 0 0 0
11 31 1 0 0 0 0
12 16 1 0 0 0 0
12 32 1 0 0 0 0
13 18 2 0 0 0 0
13 19 1 0 0 0 0
14 17 1 0 0 0 0
14 33 1 0 0 0 0
15 20 1 0 0 0 0
16 17 2 0 0 0 0
16 34 1 0 0 0 0
17 35 1 0 0 0 0
18 21 1 0 0 0 0
18 36 1 0 0 0 0
19 22 2 0 0 0 0
19 37 1 0 0 0 0
21 23 2 0 0 0 0
21 38 1 0 0 0 0
22 23 1 0 0 0 0
22 39 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
25 27 1 0 0 0 0
25 41 1 0 0 0 0
26 28 2 0 0 0 0
26 42 1 0 0 0 0
27 43 1 0 0 0 0
28 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-oxo-N-pyridin-4-ylacetamide
4.2 InChl
InChI=1S/C22H16ClN3O2/c23-16-7-5-15(6-8-16)13-26-14-19(18-3-1-2-4-20(18)26)21(27)22(28)25-17-9-11-24-12-10-17/h1-12,14H,13H2,(H,24,25,28)
4.3 InChlKey
SOLIIYNRSAWTSQ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C2C(=C1)C(=CN2CC3=CC=C(C=C3)Cl)C(=O)C(=O)NC4=CC=NC=C4
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
