3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 53 0 0 0 0 0 0 0999 V2000
1.1239 3.3967 0.0880 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3971 -4.4714 0.3278 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0067 2.0523 -0.0395 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3746 1.4086 -0.9505 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7342 1.0713 0.1155 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2331 -0.1874 0.0816 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7037 -0.3712 -0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6558 1.3028 0.2099 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5606 0.7383 -0.0771 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6356 2.2744 0.0537 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2826 -1.3067 0.1460 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5270 1.4592 1.2634 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7033 1.6318 -0.6674 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8267 1.6681 0.7232 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2618 -1.6650 -0.0576 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9501 0.5279 -0.1713 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9051 3.2045 -0.1006 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0859 -1.8386 1.3817 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2497 -1.8381 -1.0287 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6392 -1.8574 -0.1516 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4840 -0.7598 -0.2083 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7941 1.8025 -1.5272 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1002 1.8851 1.2856 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0475 2.0169 -0.9468 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2005 2.0579 0.4378 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9865 -2.9018 1.4428 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1504 -2.9014 -0.9678 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5188 -3.4333 0.2681 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9025 -4.9662 -0.9114 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9934 1.3337 -1.8841 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2616 1.4273 2.3119 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6352 -2.5527 -0.0153 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6523 1.3555 -0.2186 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4641 3.1820 -1.0413 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5859 3.1822 0.7561 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3523 4.1475 -0.0632 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3211 -1.4365 2.3064 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0295 -1.4354 -1.9995 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0475 -2.8632 -0.1799 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5582 -0.9012 -0.2813 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6758 1.7704 -2.6051 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2338 1.9192 2.3630 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9157 2.1534 -1.5865 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1852 2.2258 0.8659 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2697 -3.3120 2.4082 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5250 -3.2659 -1.9181 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5860 -5.7887 -0.6764 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1035 -5.3826 -1.5343 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4873 -4.2056 -1.4398 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 2 0 0 0 0
2 28 1 0 0 0 0
2 29 1 0 0 0 0
3 9 1 0 0 0 0
3 10 1 0 0 0 0
3 17 1 0 0 0 0
4 8 1 0 0 0 0
4 13 1 0 0 0 0
4 30 1 0 0 0 0
5 6 2 0 0 0 0
5 8 1 0 0 0 0
5 10 1 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
7 9 1 0 0 0 0
7 15 2 0 0 0 0
8 12 2 0 0 0 0
9 16 2 0 0 0 0
11 18 2 0 0 0 0
11 19 1 0 0 0 0
12 14 1 0 0 0 0
12 31 1 0 0 0 0
13 14 1 0 0 0 0
13 22 2 0 0 0 0
14 23 2 0 0 0 0
15 20 1 0 0 0 0
15 32 1 0 0 0 0
16 21 1 0 0 0 0
16 33 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
18 26 1 0 0 0 0
18 37 1 0 0 0 0
19 27 2 0 0 0 0
19 38 1 0 0 0 0
20 21 2 0 0 0 0
20 39 1 0 0 0 0
21 40 1 0 0 0 0
22 24 1 0 0 0 0
22 41 1 0 0 0 0
23 25 1 0 0 0 0
23 42 1 0 0 0 0
24 25 2 0 0 0 0
24 43 1 0 0 0 0
25 44 1 0 0 0 0
26 28 2 0 0 0 0
26 45 1 0 0 0 0
27 28 1 0 0 0 0
27 46 1 0 0 0 0
29 47 1 0 0 0 0
29 48 1 0 0 0 0
29 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(1H-indol-2-yl)-4-(4-methoxyphenyl)-1-methylquinolin-2-one
4.2 InChl
InChI=1S/C25H20N2O2/c1-27-22-10-6-4-8-19(22)23(16-11-13-18(29-2)14-12-16)24(25(27)28)21-15-17-7-3-5-9-20(17)26-21/h3-15,26H,1-2H3
4.3 InChlKey
SSZRKXGCFLYVEF-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1C2=CC=CC=C2C(=C(C1=O)C3=CC4=CC=CC=C4N3)C5=CC=C(C=C5)OC
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
