3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
79 83 0 0 0 0 0 0 0999 V2000
2.0339 -3.5893 0.1124 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5211 -4.1364 -1.7022 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9785 3.7102 -0.1941 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7380 4.0690 0.4504 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5113 -0.1809 0.3976 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1130 4.5973 -1.3493 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7918 -1.4590 0.7021 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1263 -2.4602 0.7991 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7424 -3.7684 -2.1386 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5051 5.0563 0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9666 2.7123 -0.6153 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7253 4.9877 0.9851 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1729 2.7199 0.3271 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6504 3.5941 -0.6194 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9211 4.0532 1.3099 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1840 0.0632 0.1694 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0331 2.4433 -0.2611 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3530 2.3135 -0.6788 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1137 1.1316 -0.3303 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5514 -1.1629 0.3413 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5879 0.7810 0.3401 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1593 -1.2487 0.1735 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4990 1.2331 -0.1666 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4533 -0.0871 -0.1635 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9407 3.3243 -1.4315 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5970 -2.0534 0.6669 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1721 4.4357 -1.7374 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4432 -2.5385 0.3476 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6033 0.4254 -0.7486 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2769 0.9367 1.6980 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8995 -3.5491 0.1594 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6839 -3.6134 1.0379 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1570 -3.2474 0.5491 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5914 -2.9520 1.9581 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2368 -3.1950 -0.4244 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8162 -1.4606 2.1708 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6463 -3.8446 -1.2998 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0122 -3.4509 -1.7204 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2777 -1.1762 3.5917 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0764 -3.4140 -2.7699 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7446 5.6812 0.5489 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7748 5.5348 -0.8863 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2878 2.9349 -1.6410 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5456 1.7004 -0.6231 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4097 4.6744 1.9895 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1440 5.9974 1.0749 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9267 2.0330 -0.0765 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8723 2.3329 1.3104 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6910 3.3954 0.8914 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6920 3.7127 2.3262 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3636 5.0535 1.3728 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4496 1.7027 0.3690 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1588 1.7536 0.0793 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0334 2.1711 -0.2587 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3865 -0.1625 -0.3590 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9539 3.2753 -1.8151 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5446 -3.1107 0.8839 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5808 5.2489 -2.3282 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1142 -0.5197 -0.5339 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3658 1.2067 -0.8360 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1112 0.3240 -1.7223 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7750 0.0116 2.0088 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5512 1.2013 2.4751 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0330 1.7281 1.6593 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1243 -4.5369 0.8526 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9235 -3.6114 2.1030 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2730 -1.5591 1.0424 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5151 -3.5044 2.1794 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8677 -3.3189 2.6920 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2361 -2.9470 -0.0796 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8880 -0.9080 1.9792 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5691 -1.0729 1.4746 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6051 -3.9595 -3.1271 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5325 -1.5090 4.3214 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4317 -0.1014 3.7310 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2227 -1.6850 3.8074 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8329 -2.6702 -3.5359 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0543 -3.1535 -2.3515 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1707 -4.3918 -3.2541 H 0 0 0 0 0 0 0 0 0 0 0 0
1 28 2 0 0 0 0
2 37 2 0 0 0 0
3 10 1 0 0 0 0
3 11 1 0 0 0 0
3 14 1 0 0 0 0
4 12 1 0 0 0 0
4 13 1 0 0 0 0
4 15 1 0 0 0 0
5 7 1 0 0 0 0
5 16 1 0 0 0 0
5 21 1 0 0 0 0
6 14 2 0 0 0 0
6 27 1 0 0 0 0
7 26 2 0 0 0 0
8 28 1 0 0 0 0
8 32 1 0 0 0 0
8 67 1 0 0 0 0
9 37 1 0 0 0 0
9 38 1 0 0 0 0
9 73 1 0 0 0 0
10 12 1 0 0 0 0
10 41 1 0 0 0 0
10 42 1 0 0 0 0
11 13 1 0 0 0 0
11 43 1 0 0 0 0
11 44 1 0 0 0 0
12 45 1 0 0 0 0
12 46 1 0 0 0 0
13 47 1 0 0 0 0
13 48 1 0 0 0 0
14 17 1 0 0 0 0
15 49 1 0 0 0 0
15 50 1 0 0 0 0
15 51 1 0 0 0 0
16 20 1 0 0 0 0
16 23 2 0 0 0 0
17 18 2 0 0 0 0
17 52 1 0 0 0 0
18 19 1 0 0 0 0
18 25 1 0 0 0 0
19 23 1 0 0 0 0
19 24 2 0 0 0 0
20 22 2 0 0 0 0
20 26 1 0 0 0 0
21 29 1 0 0 0 0
21 30 1 0 0 0 0
21 53 1 0 0 0 0
22 24 1 0 0 0 0
22 28 1 0 0 0 0
23 54 1 0 0 0 0
24 55 1 0 0 0 0
25 27 2 0 0 0 0
25 56 1 0 0 0 0
26 57 1 0 0 0 0
27 58 1 0 0 0 0
29 59 1 0 0 0 0
29 60 1 0 0 0 0
29 61 1 0 0 0 0
30 62 1 0 0 0 0
30 63 1 0 0 0 0
30 64 1 0 0 0 0
31 32 1 0 0 0 0
31 33 2 0 0 0 0
31 37 1 0 0 0 0
32 65 1 0 0 0 0
32 66 1 0 0 0 0
33 34 1 0 0 0 0
33 35 1 0 0 0 0
34 36 1 0 0 0 0
34 68 1 0 0 0 0
34 69 1 0 0 0 0
35 38 2 0 0 0 0
35 70 1 0 0 0 0
36 39 1 0 0 0 0
36 71 1 0 0 0 0
36 72 1 0 0 0 0
38 40 1 0 0 0 0
39 74 1 0 0 0 0
39 75 1 0 0 0 0
39 76 1 0 0 0 0
40 77 1 0 0 0 0
40 78 1 0 0 0 0
40 79 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-6-[2-(4-methylpiperazin-1-yl)pyridin-4-yl]-1-propan-2-ylindazole-4-carboxamide
4.2 InChl
InChI=1S/C31H39N7O2/c1-6-7-23-14-21(4)35-31(40)26(23)18-33-30(39)25-15-24(16-28-27(25)19-34-38(28)20(2)3)22-8-9-32-29(17-22)37-12-10-36(5)11-13-37/h8-9,14-17,19-20H,6-7,10-13,18H2,1-5H3,(H,33,39)(H,35,40)
4.3 InChlKey
ULNXAWLQFZMIHX-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCC1=C(C(=O)NC(=C1)C)CNC(=O)C2=C3C=NN(C3=CC(=C2)C4=CC(=NC=C4)N5CCN(CC5)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
