3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
78 82 0 0 0 0 0 0 0999 V2000
3.4119 -1.1787 2.0397 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3807 3.8672 0.6605 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9873 1.1220 -0.0280 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.5979 2.2785 0.0527 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6468 -4.3370 -0.5113 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5999 -0.6240 0.7664 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9255 -2.5235 -0.2125 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9398 -4.6316 -0.2843 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5691 0.8736 1.3588 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9972 4.2384 -0.9233 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.1701 2.4881 0.4717 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1733 0.2586 0.0345 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4158 3.1251 -0.1491 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3860 0.9674 -0.5732 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7284 0.5164 0.0518 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7902 2.9225 -0.4972 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6832 1.1362 -0.6140 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2536 -0.6256 0.1839 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2928 -3.0827 -0.1101 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4400 -2.5129 0.4194 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2099 -5.3243 -1.1245 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9577 -1.2606 0.2777 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4253 0.5480 -0.5418 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3555 -1.2052 0.9132 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3625 -1.1667 0.8140 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1151 -0.5719 0.8342 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4563 2.1231 0.1080 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2726 2.4076 0.6928 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4175 -3.5184 0.2816 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6474 1.6762 1.8451 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4019 1.0319 0.5278 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5341 -0.5136 1.4959 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3340 -6.5791 -0.2568 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2631 -5.6819 -2.5356 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3364 -0.1578 -0.4211 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9245 2.9058 -1.0255 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4592 3.5608 0.1547 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2009 3.9253 -1.5076 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3132 -1.2449 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6245 4.7677 -2.6678 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2650 2.4614 1.5650 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3088 3.1247 0.2396 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0038 -0.6702 -0.5246 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3772 -0.0121 1.0785 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5709 4.1034 0.3219 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2428 3.3014 -1.2195 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2437 1.0739 -1.6572 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2665 0.3316 -0.4207 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7081 3.0975 -1.5761 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9688 3.8847 -0.0044 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6781 2.3071 -0.3143 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8189 2.0431 -1.1942 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2093 -4.8812 -1.2119 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5937 1.0144 -1.0643 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2974 -2.0794 1.3996 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0303 0.4312 1.2249 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4600 -3.4931 0.5654 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2324 2.3858 2.5698 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3598 1.0629 2.4002 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4263 1.4276 0.5626 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2007 0.6918 1.5481 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6250 -7.0996 -0.1569 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0531 -7.2807 -0.6927 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6803 -6.3235 0.7507 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2453 -6.1673 -2.5232 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3435 -4.7843 -3.1588 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4434 -6.3655 -3.0183 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8160 1.3524 0.8752 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3219 -0.5749 -0.4344 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5719 0.1453 -1.4480 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8794 2.6503 -1.4747 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4735 5.0184 -1.3104 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2534 -2.0940 -0.6889 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0862 -1.6089 1.0064 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3428 -0.8731 -0.0092 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8886 4.7038 -3.4762 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5917 4.4504 -3.0719 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7174 5.8163 -2.3659 H 0 0 0 0 0 0 0 0 0 0 0 0
1 32 2 0 0 0 0
2 37 2 0 0 0 0
3 11 1 0 0 0 0
3 12 1 0 0 0 0
3 15 1 0 0 0 0
4 13 1 0 0 0 0
4 14 1 0 0 0 0
4 16 1 0 0 0 0
5 8 1 0 0 0 0
5 19 1 0 0 0 0
5 21 1 0 0 0 0
6 15 2 0 0 0 0
6 25 1 0 0 0 0
7 19 1 0 0 0 0
7 22 2 0 0 0 0
8 29 2 0 0 0 0
9 30 1 0 0 0 0
9 32 1 0 0 0 0
9 68 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
10 72 1 0 0 0 0
11 13 1 0 0 0 0
11 41 1 0 0 0 0
11 42 1 0 0 0 0
12 14 1 0 0 0 0
12 43 1 0 0 0 0
12 44 1 0 0 0 0
13 45 1 0 0 0 0
13 46 1 0 0 0 0
14 47 1 0 0 0 0
14 48 1 0 0 0 0
15 17 1 0 0 0 0
16 49 1 0 0 0 0
16 50 1 0 0 0 0
16 51 1 0 0 0 0
17 23 2 0 0 0 0
17 52 1 0 0 0 0
18 22 1 0 0 0 0
18 23 1 0 0 0 0
18 25 2 0 0 0 0
19 20 2 0 0 0 0
20 24 1 0 0 0 0
20 29 1 0 0 0 0
21 33 1 0 0 0 0
21 34 1 0 0 0 0
21 53 1 0 0 0 0
22 26 1 0 0 0 0
23 54 1 0 0 0 0
24 26 2 0 0 0 0
24 32 1 0 0 0 0
25 55 1 0 0 0 0
26 56 1 0 0 0 0
27 28 2 0 0 0 0
27 31 1 0 0 0 0
27 36 1 0 0 0 0
28 30 1 0 0 0 0
28 37 1 0 0 0 0
29 57 1 0 0 0 0
30 58 1 0 0 0 0
30 59 1 0 0 0 0
31 35 1 0 0 0 0
31 60 1 0 0 0 0
31 61 1 0 0 0 0
33 62 1 0 0 0 0
33 63 1 0 0 0 0
33 64 1 0 0 0 0
34 65 1 0 0 0 0
34 66 1 0 0 0 0
34 67 1 0 0 0 0
35 39 1 0 0 0 0
35 69 1 0 0 0 0
35 70 1 0 0 0 0
36 38 2 0 0 0 0
36 71 1 0 0 0 0
38 40 1 0 0 0 0
39 73 1 0 0 0 0
39 74 1 0 0 0 0
39 75 1 0 0 0 0
40 76 1 0 0 0 0
40 77 1 0 0 0 0
40 78 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-[6-(4-methylpiperazin-1-yl)pyridin-3-yl]-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carboxamide
4.2 InChl
InChI=1S/C30H38N8O2/c1-6-7-21-14-20(4)34-30(40)24(21)17-32-29(39)23-15-26(35-28-25(23)18-33-38(28)19(2)3)22-8-9-27(31-16-22)37-12-10-36(5)11-13-37/h8-9,14-16,18-19H,6-7,10-13,17H2,1-5H3,(H,32,39)(H,34,40)
4.3 InChlKey
LQTWDAYNGMMHLV-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCC1=C(C(=O)NC(=C1)C)CNC(=O)C2=CC(=NC3=C2C=NN3C(C)C)C4=CN=C(C=C4)N5CCN(CC5)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
