3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
68 72 0 1 0 0 0 0 0999 V2000
-5.3038 2.1141 0.4515 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9022 1.2887 0.4853 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0116 0.3348 -1.0209 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2448 -0.5726 1.7911 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9823 -1.4637 1.5602 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4526 -2.4167 3.0628 N 0 0 0 0 0 0 0 0 0 0 0 0
6.6890 1.3938 -0.4060 N 0 0 0 0 0 0 0 0 0 0 0 0
7.7762 0.9471 -1.0566 N 0 0 0 0 0 0 0 0 0 0 0 0
8.2024 -1.1414 -2.1469 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1384 1.7191 -0.4693 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8975 3.2193 -0.3340 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5591 2.7238 0.5556 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4074 3.5209 -0.4464 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3221 0.9188 0.5473 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3695 -0.1624 -1.0027 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7508 -0.7724 -2.3557 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5732 -1.1666 0.1366 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5977 1.4343 -0.2885 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0498 -2.1060 -2.6145 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8724 -2.4995 -0.1263 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2764 -3.0921 -1.4727 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7215 3.2448 1.9875 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0677 0.3500 0.8576 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2987 0.4285 0.2390 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2265 -0.5136 0.6338 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7448 -1.4357 2.0904 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5528 -0.5400 0.0648 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3808 0.5784 0.2059 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9868 -1.6798 -0.6146 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6540 0.4990 -0.3624 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1115 -0.6232 -1.0439 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2680 -1.7388 -1.1772 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8173 -2.5106 3.7122 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4212 -0.2803 -1.4431 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8337 1.4212 -1.4823 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2763 3.5989 0.6227 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4411 3.7613 -1.1179 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4854 2.8969 0.2713 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0772 3.2713 -1.4636 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2368 4.5963 -0.3181 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7026 1.0697 1.5656 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4453 -0.1496 0.3243 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0255 0.6976 -0.8185 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5149 -0.0744 -3.1681 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8361 -0.9343 -2.3805 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2151 -0.7502 1.0858 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6480 -1.3528 0.2585 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9742 -1.9459 -2.7534 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4246 -2.5384 -3.5494 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7852 -2.3572 -0.1000 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1181 -3.2065 0.6743 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7059 -4.0091 -1.6584 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3355 -3.3763 -1.4420 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3186 -0.1922 -1.5438 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0568 2.7085 2.6735 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4678 4.3088 2.0419 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7426 3.1230 2.3617 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5245 1.1552 -0.5327 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1914 -3.0704 3.2934 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0641 1.4719 0.7347 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3348 -2.5445 -0.7231 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5904 -2.6322 -1.7032 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8104 -3.3432 4.4226 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0453 -1.5979 4.2723 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6196 -2.6962 2.9906 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7175 2.3257 -0.0115 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1444 -0.8957 -2.4348 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8954 -2.0691 -2.4231 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 2 0 0 0 0
2 12 1 0 0 0 0
2 14 1 0 0 0 0
2 23 1 0 0 0 0
3 15 1 0 0 0 0
3 18 1 0 0 0 0
3 54 1 0 0 0 0
4 23 2 0 0 0 0
4 26 1 0 0 0 0
5 25 1 0 0 0 0
5 26 2 0 0 0 0
6 26 1 0 0 0 0
6 33 1 0 0 0 0
6 59 1 0 0 0 0
7 8 1 0 0 0 0
7 30 1 0 0 0 0
7 66 1 0 0 0 0
8 34 2 0 0 0 0
9 34 1 0 0 0 0
9 67 1 0 0 0 0
9 68 1 0 0 0 0
10 11 1 0 0 0 0
10 14 1 0 0 0 0
10 18 1 0 0 0 0
10 35 1 0 0 0 0
11 13 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 13 1 0 0 0 0
12 22 1 0 0 0 0
12 38 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 43 1 0 0 0 0
16 19 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 20 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
19 21 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
20 21 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
22 55 1 0 0 0 0
22 56 1 0 0 0 0
22 57 1 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
24 58 1 0 0 0 0
25 27 1 0 0 0 0
27 28 2 0 0 0 0
27 29 1 0 0 0 0
28 30 1 0 0 0 0
28 60 1 0 0 0 0
29 32 2 0 0 0 0
29 61 1 0 0 0 0
30 31 2 0 0 0 0
31 32 1 0 0 0 0
31 34 1 0 0 0 0
32 62 1 0 0 0 0
33 63 1 0 0 0 0
33 64 1 0 0 0 0
33 65 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,6R)-1-[6-(3-amino-1H-indazol-6-yl)-2-(methylamino)pyrimidin-4-yl]-N-cyclohexyl-6-methylpiperidine-3-carboxamide
4.2 InChl
InChI=1S/C25H34N8O/c1-15-8-9-17(24(34)28-18-6-4-3-5-7-18)14-33(15)22-13-20(29-25(27-2)30-22)16-10-11-19-21(12-16)31-32-23(19)26/h10-13,15,17-18H,3-9,14H2,1-2H3,(H,28,34)(H3,26,31,32)(H,27,29,30)/t15-,17+/m1/s1
4.3 InChlKey
QLPHOXTXAKOFMU-WBVHZDCISA-N
4.4 Canonical SMILES
CC1CCC(CN1C2=NC(=NC(=C2)C3=CC4=C(C=C3)C(=NN4)N)NC)C(=O)NC5CCCCC5
4.5 lsomeric SMILES
C[C@@H]1CC[C@@H](CN1C2=NC(=NC(=C2)C3=CC4=C(C=C3)C(=NN4)N)NC)C(=O)NC5CCCCC5
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
