3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 53 0 1 0 0 0 0 0999 V2000
2.4753 -3.5820 -0.1829 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4455 0.2891 0.4782 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3313 1.1978 2.4636 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9035 -1.9272 -0.1038 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9722 -2.8989 -0.2999 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1377 -1.0823 0.4807 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5272 1.0083 -0.5818 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7064 -4.9331 -0.7338 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8707 0.0780 0.2966 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7003 1.1363 1.0487 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1957 0.0811 -1.2019 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5877 2.5304 0.4167 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0927 1.4730 -1.8266 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9334 2.4968 -1.0706 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5004 -0.6972 0.2795 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1745 -0.3721 0.4847 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7729 -1.3609 0.2854 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3319 -2.6089 -0.1063 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9051 0.0933 0.3386 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2490 -3.7132 -0.3415 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0100 0.2328 1.1631 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2961 2.1162 -0.6780 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4189 2.3507 0.0991 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7761 1.3861 1.0347 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8654 3.1175 -1.6993 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2359 3.5882 -0.0429 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1415 -0.9032 0.7105 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7545 0.8322 0.9972 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2227 -0.2832 -1.3364 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5509 -0.6086 -1.7578 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5751 2.9337 0.5436 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2660 3.2282 0.9236 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4222 1.4296 -2.8710 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0451 1.7971 -1.8396 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7822 3.4911 -1.5060 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9966 2.2549 -1.1913 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1122 1.2473 0.4859 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4704 0.2845 2.8937 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9489 1.8447 2.9521 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1087 0.6262 0.8047 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7092 -1.9009 0.6653 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2820 -0.5238 1.8919 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6471 1.5183 1.6706 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6493 3.6647 -1.0538 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6326 4.4763 0.1713 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0816 3.5963 0.6536 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6456 3.2633 -2.4529 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9639 2.7776 -2.2209 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6295 4.0764 -1.2273 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2921 -5.0633 -0.8618 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3006 -5.7374 -0.9050 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 2 0 0 0 0
2 9 1 0 0 0 0
2 15 1 0 0 0 0
2 37 1 0 0 0 0
3 10 1 0 0 0 0
3 38 1 0 0 0 0
3 39 1 0 0 0 0
4 5 1 0 0 0 0
4 15 2 0 0 0 0
5 18 2 0 0 0 0
6 17 1 0 0 0 0
6 19 1 0 0 0 0
6 41 1 0 0 0 0
7 19 2 0 0 0 0
7 22 1 0 0 0 0
8 20 1 0 0 0 0
8 50 1 0 0 0 0
8 51 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 27 1 0 0 0 0
10 12 1 0 0 0 0
10 28 1 0 0 0 0
11 13 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 14 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 14 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
16 40 1 0 0 0 0
17 18 1 0 0 0 0
18 20 1 0 0 0 0
19 21 1 0 0 0 0
21 24 2 0 0 0 0
21 42 1 0 0 0 0
22 23 2 0 0 0 0
22 25 1 0 0 0 0
23 24 1 0 0 0 0
23 26 1 0 0 0 0
24 43 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
26 44 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(5,6-dimethylpyridin-2-yl)amino]pyridazine-3-carboxamide
4.2 InChl
InChI=1S/C18H25N7O/c1-10-7-8-15(21-11(10)2)23-14-9-16(24-25-17(14)18(20)26)22-13-6-4-3-5-12(13)19/h7-9,12-13H,3-6,19H2,1-2H3,(H2,20,26)(H2,21,22,23,24)/t12-,13+/m0/s1
4.3 InChlKey
XJZVCDVZCRLIKN-QWHCGFSZSA-N
4.4 Canonical SMILES
CC1=C(N=C(C=C1)NC2=CC(=NN=C2C(=O)N)NC3CCCCC3N)C
4.5 lsomeric SMILES
CC1=C(N=C(C=C1)NC2=CC(=NN=C2C(=O)N)N[C@@H]3CCCC[C@@H]3N)C
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
