3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
64 67 0 1 0 0 0 0 0999 V2000
-0.7331 2.1610 -1.6177 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5068 -1.2284 -1.4703 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0741 2.3525 0.5828 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6063 -0.2956 -0.8570 N 0 0 0 0 0 0 0 0 0 0 0 0
6.7251 1.6520 1.7398 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9453 0.2048 -1.3341 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8549 1.3715 1.6520 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8885 -0.0267 0.1811 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1053 -0.2840 -1.1031 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4420 1.2814 0.8465 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3974 0.0136 -0.0919 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2995 1.5990 2.0713 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1772 0.3807 1.1704 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5644 -1.5803 -1.7792 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7125 0.5796 -1.4135 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9503 -1.1885 -0.0399 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5927 -0.8642 -0.0827 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4576 0.2533 -0.9534 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1419 1.6522 -2.3375 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4499 -2.2478 0.7261 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3126 -1.6332 0.6753 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7484 0.9458 -1.3132 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5331 -2.9966 1.4696 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1729 -2.6958 1.4463 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2333 0.7516 -1.6965 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1838 0.5821 -0.5687 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1880 -0.3099 -0.4968 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9758 1.5163 0.5918 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0571 -0.3862 0.6567 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8738 0.4457 1.6928 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7237 0.4359 2.9228 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8060 -2.4419 -1.2697 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7255 -0.8283 0.9076 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2903 0.5354 -1.8036 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3963 1.2250 1.1680 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5144 2.1109 0.1310 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6190 0.7427 -0.8821 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7606 -0.9600 -0.4382 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9971 2.5710 2.4765 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1240 0.8564 2.8595 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0883 -0.4183 1.9169 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2406 0.4663 0.9210 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6703 -2.4149 -1.0817 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5313 -1.4404 -2.2743 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8542 -1.8848 -2.5565 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2597 1.8509 2.5850 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7259 2.4103 -1.8060 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7491 1.2477 -3.1546 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3047 2.1608 -2.8203 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4961 -2.5198 0.7579 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3750 -1.4142 0.7078 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8878 -3.8276 2.0740 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5197 -3.2888 2.0378 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9041 -0.7981 -1.1917 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1444 1.8032 -1.9882 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5650 0.2047 -2.5857 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8544 -1.1224 0.6622 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7448 1.9857 2.4541 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5067 -0.3281 2.8722 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2129 1.4063 3.0577 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1133 0.2295 3.8082 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0904 -3.1331 -2.0690 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0729 -2.9075 -0.3145 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7223 -2.2957 -1.3249 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 2 0 0 0 0
2 27 1 0 0 0 0
2 32 1 0 0 0 0
3 28 2 0 0 0 0
4 9 1 0 0 0 0
4 15 1 0 0 0 0
4 16 1 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
5 46 1 0 0 0 0
6 22 1 0 0 0 0
6 25 1 0 0 0 0
6 54 1 0 0 0 0
7 28 1 0 0 0 0
7 30 1 0 0 0 0
7 58 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 33 1 0 0 0 0
9 14 1 0 0 0 0
9 34 1 0 0 0 0
10 12 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 13 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
15 18 2 0 0 0 0
15 19 1 0 0 0 0
16 17 1 0 0 0 0
16 20 2 0 0 0 0
17 18 1 0 0 0 0
17 21 2 0 0 0 0
18 22 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
20 23 1 0 0 0 0
20 50 1 0 0 0 0
21 24 1 0 0 0 0
21 51 1 0 0 0 0
23 24 2 0 0 0 0
23 52 1 0 0 0 0
24 53 1 0 0 0 0
25 26 1 0 0 0 0
25 55 1 0 0 0 0
25 56 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
27 29 1 0 0 0 0
29 30 2 0 0 0 0
29 57 1 0 0 0 0
30 31 1 0 0 0 0
31 59 1 0 0 0 0
31 60 1 0 0 0 0
31 61 1 0 0 0 0
32 62 1 0 0 0 0
32 63 1 0 0 0 0
32 64 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-1-(1-piperidin-4-ylethyl)indole-3-carboxamide
4.2 InChl
InChI=1S/C25H32N4O3/c1-15-13-22(32-4)20(24(30)28-15)14-27-25(31)23-17(3)29(21-8-6-5-7-19(21)23)16(2)18-9-11-26-12-10-18/h5-8,13,16,18,26H,9-12,14H2,1-4H3,(H,27,31)(H,28,30)
4.3 InChlKey
TTZAIUFQJUVFEZ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=C(C(=O)N1)CNC(=O)C2=C(N(C3=CC=CC=C32)C(C)C4CCNCC4)C)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
