3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 54 0 0 0 0 0 0 0999 V2000
2.7249 5.8804 -1.2390 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.3402 -3.6718 -0.9737 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2703 -2.9557 1.4521 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8047 -0.3898 1.0255 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7054 -1.4793 -0.3562 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.7654 0.5632 0.7253 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6294 -1.1369 0.2149 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8401 -2.1278 -0.3727 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5360 -1.9351 0.1191 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2150 0.7433 1.8265 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5250 -0.8731 0.9709 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9997 -1.0124 -0.0406 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0924 2.0317 1.0588 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4459 -3.0404 -1.2591 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3447 -2.7194 -0.1990 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5787 -1.9288 -0.9231 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8156 -2.9280 -1.5240 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9034 2.7466 1.1073 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1696 2.4878 0.3112 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9915 -2.3991 0.4034 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9736 -0.9617 -0.0933 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7895 3.9403 0.3948 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0558 3.6816 -0.4013 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8287 0.4783 -0.7062 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5511 -0.0452 -0.9673 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8656 4.4079 -0.3595 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5399 0.0808 0.4453 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6684 -1.3578 1.0427 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9384 -0.8368 1.3021 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4334 1.4026 -1.5688 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6961 1.9014 -1.2829 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3140 1.4531 -0.1331 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2404 0.5811 2.1776 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5890 0.7660 2.7275 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7323 -0.4123 1.5459 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6124 -0.2557 0.4341 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8717 -3.8273 -1.7390 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6420 -1.8632 -1.1393 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2887 -3.6298 -2.2058 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0587 2.3920 1.6911 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1095 1.9480 0.2797 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2610 -1.1402 -1.2069 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8559 4.4955 0.4364 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9039 4.0357 -0.9819 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0093 0.2676 -1.8584 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2873 -2.0641 1.7682 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4629 -1.1624 2.1988 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9236 1.7389 -2.4687 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1784 2.6165 -1.9388 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3018 1.8082 0.1419 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 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 10 1 0 0 0 0
4 11 1 0 0 0 0
5 20 1 0 0 0 0
5 21 1 0 0 0 0
5 42 1 0 0 0 0
6 27 1 0 0 0 0
6 32 2 0 0 0 0
7 8 1 0 0 0 0
7 12 2 0 0 0 0
8 9 1 0 0 0 0
8 14 2 0 0 0 0
9 11 2 0 0 0 0
9 15 1 0 0 0 0
10 13 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 35 1 0 0 0 0
12 16 1 0 0 0 0
12 36 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 37 1 0 0 0 0
15 20 1 0 0 0 0
16 17 2 0 0 0 0
16 38 1 0 0 0 0
17 39 1 0 0 0 0
18 22 1 0 0 0 0
18 40 1 0 0 0 0
19 23 2 0 0 0 0
19 41 1 0 0 0 0
21 25 2 0 0 0 0
21 28 1 0 0 0 0
22 26 2 0 0 0 0
22 43 1 0 0 0 0
23 26 1 0 0 0 0
23 44 1 0 0 0 0
24 25 1 0 0 0 0
24 27 2 0 0 0 0
24 30 1 0 0 0 0
25 45 1 0 0 0 0
27 29 1 0 0 0 0
28 29 2 0 0 0 0
28 46 1 0 0 0 0
29 47 1 0 0 0 0
30 31 2 0 0 0 0
30 48 1 0 0 0 0
31 32 1 0 0 0 0
31 49 1 0 0 0 0
32 50 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-quinolin-6-ylacetamide
4.2 InChl
InChI=1S/C26H18ClN3O2/c27-19-9-7-17(8-10-19)15-30-16-22(21-5-1-2-6-24(21)30)25(31)26(32)29-20-11-12-23-18(14-20)4-3-13-28-23/h1-14,16H,15H2,(H,29,32)
4.3 InChlKey
LJIUXAHLYIPHOK-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C2C(=C1)C(=CN2CC3=CC=C(C=C3)Cl)C(=O)C(=O)NC4=CC5=C(C=C4)N=CC=C5
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
