3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
69 73 0 0 0 0 0 0 0999 V2000
8.0777 -2.6138 -0.2778 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3567 0.5767 -0.0718 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0851 2.6756 0.3164 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1127 1.9684 0.0755 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2705 3.8720 -1.1389 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5251 -2.5543 0.4394 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.2160 -1.4867 0.8844 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1067 0.5831 0.6877 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9080 1.9522 1.3456 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9241 0.2301 -0.2206 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3800 1.6215 1.2672 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5897 2.0126 2.1195 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5960 0.2928 0.5372 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8530 -0.7870 -0.2405 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8413 -0.8534 -1.4084 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5219 -1.2927 1.0415 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4523 -2.2468 -1.5074 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1504 -2.6618 0.8066 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1528 2.8453 -0.2753 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3083 2.1658 -0.5178 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3401 1.2282 -0.1444 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3046 -2.2621 -0.0960 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2012 -0.9042 0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3997 -3.2935 -0.6375 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4919 4.0110 -1.6949 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5588 3.1801 -1.4194 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1194 -0.1387 -0.4046 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4167 -0.4349 0.6328 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5261 1.7428 0.4680 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6098 0.9366 0.8807 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1174 -3.1185 -2.1481 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0559 -3.3794 0.1236 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1159 -3.8673 0.5656 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1386 -0.1462 1.5054 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9291 2.7454 0.5876 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7352 2.1592 2.0364 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0262 -0.7757 -0.6418 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8814 0.9220 -1.0721 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5325 1.5132 1.9567 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6558 1.3286 2.9755 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4576 3.0205 2.5317 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7771 0.0778 -0.1586 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5867 -0.5158 1.2800 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0349 -1.4719 -0.4949 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2077 1.0156 -0.9799 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6472 -0.1254 -1.2463 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3480 -0.5957 -2.3528 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3109 -0.5896 1.3396 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8183 -1.3683 1.8760 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8201 3.3097 0.0264 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6970 -2.9966 -1.7709 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2190 -2.2618 -2.2886 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6994 -2.9770 1.6996 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3874 -3.4220 0.6015 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8568 -4.2850 -0.5378 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5925 4.8357 -2.3924 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5204 3.3280 -1.8951 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2184 -0.5108 -0.8708 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6151 2.8163 0.6414 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4978 1.3460 1.3438 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5392 -3.9675 -2.5289 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0553 -3.0705 -2.7126 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5497 -2.2088 -2.3631 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2287 -3.5199 1.1964 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4675 -4.2305 -0.2363 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4471 -2.4796 -0.0028 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4663 -4.4829 1.1927 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0996 -3.7803 1.0353 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2260 -4.2974 -0.4329 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 18 1 0 0 0 0
2 8 1 0 0 0 0
2 14 1 0 0 0 0
2 45 1 0 0 0 0
3 11 1 0 0 0 0
3 19 1 0 0 0 0
3 50 1 0 0 0 0
4 19 1 0 0 0 0
4 20 2 0 0 0 0
5 19 2 0 0 0 0
5 25 1 0 0 0 0
6 7 1 0 0 0 0
6 22 1 0 0 0 0
6 33 1 0 0 0 0
7 28 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 34 1 0 0 0 0
9 12 1 0 0 0 0
9 35 1 0 0 0 0
9 36 1 0 0 0 0
10 13 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 39 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 44 1 0 0 0 0
15 17 1 0 0 0 0
15 46 1 0 0 0 0
15 47 1 0 0 0 0
16 18 1 0 0 0 0
16 48 1 0 0 0 0
16 49 1 0 0 0 0
17 51 1 0 0 0 0
17 52 1 0 0 0 0
18 53 1 0 0 0 0
18 54 1 0 0 0 0
20 21 1 0 0 0 0
20 26 1 0 0 0 0
21 27 2 0 0 0 0
21 29 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
23 27 1 0 0 0 0
23 28 1 0 0 0 0
24 31 1 0 0 0 0
24 32 1 0 0 0 0
24 55 1 0 0 0 0
25 26 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
28 30 1 0 0 0 0
29 30 2 0 0 0 0
29 59 1 0 0 0 0
30 60 1 0 0 0 0
31 61 1 0 0 0 0
31 62 1 0 0 0 0
31 63 1 0 0 0 0
32 64 1 0 0 0 0
32 65 1 0 0 0 0
32 66 1 0 0 0 0
33 67 1 0 0 0 0
33 68 1 0 0 0 0
33 69 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-N-[4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]-1-N-(oxan-4-yl)cyclohexane-1,4-diamine
4.2 InChl
InChI=1S/C26H36N6O/c1-17(2)25-22-16-18(4-9-24(22)31-32(25)3)23-10-13-27-26(30-23)29-20-7-5-19(6-8-20)28-21-11-14-33-15-12-21/h4,9-10,13,16-17,19-21,28H,5-8,11-12,14-15H2,1-3H3,(H,27,29,30)
4.3 InChlKey
LHIUZPIDLZYPRL-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)C1=C2C=C(C=CC2=NN1C)C3=NC(=NC=C3)NC4CCC(CC4)NC5CCOCC5
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
