3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
77 81 0 0 0 0 0 0 0999 V2000
2.9079 -0.3005 2.3389 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5849 -2.6204 -1.8601 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3202 -0.8996 -0.0926 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.9452 -2.0237 -0.1641 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2138 3.7933 -0.2746 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9984 -1.3553 -0.1704 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4342 -1.7223 0.5669 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8451 -2.2323 -1.8843 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.6107 -2.0355 -0.9765 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2168 -0.7449 1.0571 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0925 -2.0527 -1.3589 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6795 -0.8048 0.6095 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6122 2.5886 0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6136 1.7259 0.4625 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5394 4.9729 -0.7721 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8356 2.4548 0.4363 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5574 3.7222 -0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9955 -0.4576 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2625 0.4111 0.8275 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0530 0.8918 0.2753 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7284 2.2006 -0.0924 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0746 0.0091 0.7286 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3568 -2.0957 -0.5395 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4286 0.4490 0.1831 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6492 6.1411 0.2110 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0551 5.3749 -2.1560 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7922 0.8884 0.2545 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1738 1.9635 0.8244 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4812 1.3424 0.3483 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2797 -0.5556 1.3148 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7376 -0.8772 -0.0721 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3543 -2.7571 0.9214 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6753 -2.4856 0.2620 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8573 -2.2848 0.8841 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6387 -2.4552 -1.2475 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0680 -2.0598 0.1096 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0378 -2.0388 -1.2299 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0714 -2.2570 2.3722 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2443 -1.8130 -2.0836 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0198 -1.9674 -1.8986 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3389 -2.9725 -0.4736 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0115 -1.5422 1.7831 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0561 0.2084 1.5731 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3127 -1.1980 -2.0129 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2867 -2.9643 -1.9370 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3125 -0.7840 1.5049 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9191 0.0898 0.0189 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5244 4.7433 -0.8797 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2084 4.5710 -0.1837 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4695 2.8914 -0.4765 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3256 -0.9999 1.0491 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5623 -3.0230 -1.0856 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6638 -1.2508 -1.1667 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9915 -2.1106 0.3535 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0569 6.9942 -0.1370 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2767 5.8544 1.2007 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6841 6.4801 0.3295 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9729 4.5398 -2.8606 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4719 6.2111 -2.5563 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1053 5.6847 -2.1271 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6126 1.5884 0.3747 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9553 2.6660 0.5135 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4004 1.0046 0.3486 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2489 1.8552 1.9104 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3273 2.3932 0.5768 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9827 -1.6379 -0.2444 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8761 -1.8460 -0.2734 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4094 -2.8292 2.0089 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9439 -3.7067 0.5598 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0007 -1.9091 0.6446 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8549 -2.2081 -2.9001 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5368 -1.3107 2.6718 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7334 -3.0757 2.6756 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1530 -2.3500 2.9539 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4147 -2.6722 -2.7408 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1485 -1.6683 -1.4830 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1115 -0.9217 -2.7060 H 0 0 0 0 0 0 0 0 0 0 0 0
1 30 2 0 0 0 0
2 35 2 0 0 0 0
3 9 1 0 0 0 0
3 10 1 0 0 0 0
3 18 1 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
4 23 1 0 0 0 0
5 13 1 0 0 0 0
5 15 1 0 0 0 0
5 17 1 0 0 0 0
6 18 2 0 0 0 0
6 31 1 0 0 0 0
7 30 1 0 0 0 0
7 32 1 0 0 0 0
7 67 1 0 0 0 0
8 35 1 0 0 0 0
8 37 1 0 0 0 0
8 71 1 0 0 0 0
9 11 1 0 0 0 0
9 40 1 0 0 0 0
9 41 1 0 0 0 0
10 12 1 0 0 0 0
10 42 1 0 0 0 0
10 43 1 0 0 0 0
11 44 1 0 0 0 0
11 45 1 0 0 0 0
12 46 1 0 0 0 0
12 47 1 0 0 0 0
13 14 1 0 0 0 0
13 21 2 0 0 0 0
14 16 1 0 0 0 0
14 19 2 0 0 0 0
15 25 1 0 0 0 0
15 26 1 0 0 0 0
15 48 1 0 0 0 0
16 17 2 0 0 0 0
16 28 1 0 0 0 0
17 49 1 0 0 0 0
18 27 1 0 0 0 0
19 22 1 0 0 0 0
19 30 1 0 0 0 0
20 21 1 0 0 0 0
20 22 2 0 0 0 0
20 24 1 0 0 0 0
21 50 1 0 0 0 0
22 51 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
23 54 1 0 0 0 0
24 29 1 0 0 0 0
24 31 2 0 0 0 0
25 55 1 0 0 0 0
25 56 1 0 0 0 0
25 57 1 0 0 0 0
26 58 1 0 0 0 0
26 59 1 0 0 0 0
26 60 1 0 0 0 0
27 29 2 0 0 0 0
27 61 1 0 0 0 0
28 62 1 0 0 0 0
28 63 1 0 0 0 0
28 64 1 0 0 0 0
29 65 1 0 0 0 0
31 66 1 0 0 0 0
32 33 1 0 0 0 0
32 68 1 0 0 0 0
32 69 1 0 0 0 0
33 34 2 0 0 0 0
33 35 1 0 0 0 0
34 36 1 0 0 0 0
34 38 1 0 0 0 0
36 37 2 0 0 0 0
36 70 1 0 0 0 0
37 39 1 0 0 0 0
38 72 1 0 0 0 0
38 73 1 0 0 0 0
38 74 1 0 0 0 0
39 75 1 0 0 0 0
39 76 1 0 0 0 0
39 77 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-6-[6-(4-methylpiperazin-1-yl)pyridin-3-yl]-1-propan-2-ylindole-4-carboxamide
4.2 InChl
InChI=1S/C31H38N6O2/c1-19(2)37-18-21(4)29-25(30(38)33-17-26-20(3)13-22(5)34-31(26)39)14-24(15-27(29)37)23-7-8-28(32-16-23)36-11-9-35(6)10-12-36/h7-8,13-16,18-19H,9-12,17H2,1-6H3,(H,33,38)(H,34,39)
4.3 InChlKey
HRDQQHUKUIKFHT-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=C(C(=O)N1)CNC(=O)C2=C3C(=CN(C3=CC(=C2)C4=CN=C(C=C4)N5CCN(CC5)C)C(C)C)C)C
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
