3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 48 0 0 0 0 0 0 0999 V2000
3.1227 1.3693 -0.8665 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6573 -3.1655 0.6862 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6971 -0.4547 -1.2193 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6280 -0.3618 -1.0154 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9145 -0.6322 0.9919 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5592 5.7113 0.6042 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2491 -0.5197 1.6007 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8820 0.0759 -1.0660 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.2579 0.3796 -0.8991 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8483 -0.8966 -0.0893 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4087 -0.7493 -0.0934 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6598 0.1697 -0.4770 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4246 -2.1051 0.3023 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4879 2.5124 -0.1056 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3500 3.5229 -0.1580 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4848 -0.8562 0.9173 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0475 0.0275 -0.4732 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7516 -0.6081 0.2916 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8122 -2.2473 0.3061 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6731 4.7721 0.6552 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6236 -1.1811 -0.0818 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3019 -0.4245 0.6468 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2557 -4.0757 -0.3348 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6127 -0.1319 -0.6631 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5184 -0.3120 1.1977 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8292 -0.0194 -0.1120 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1672 0.2004 -0.5457 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3983 2.9479 -0.5331 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6868 2.2388 0.9389 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1479 3.7853 -1.2046 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4317 3.0503 0.2145 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6811 -1.0810 1.9567 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6933 0.8451 -0.7812 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0470 -0.3049 -2.1577 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2687 -3.1855 0.6101 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5749 5.2561 0.2645 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8643 4.5034 1.6996 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7040 -1.2926 -0.0808 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8629 -0.8362 1.9896 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8101 6.5610 1.1079 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3896 5.9910 -0.3611 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6081 -4.8321 0.1170 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1297 -4.5760 -0.7638 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6952 -3.5626 -1.1223 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9018 -0.0423 -1.4694 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2721 -0.3912 1.9729 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 14 1 0 0 0 0
2 13 1 0 0 0 0
2 23 1 0 0 0 0
3 4 1 0 0 0 0
3 11 1 0 0 0 0
3 34 1 0 0 0 0
4 18 2 0 0 0 0
5 18 1 0 0 0 0
5 22 1 0 0 0 0
5 39 1 0 0 0 0
6 20 1 0 0 0 0
6 40 1 0 0 0 0
6 41 1 0 0 0 0
7 22 2 0 0 0 0
7 25 1 0 0 0 0
8 24 2 0 0 0 0
8 26 1 0 0 0 0
9 27 3 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 13 2 0 0 0 0
11 16 2 0 0 0 0
12 17 2 0 0 0 0
13 19 1 0 0 0 0
14 15 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
15 20 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
16 18 1 0 0 0 0
16 32 1 0 0 0 0
17 21 1 0 0 0 0
17 33 1 0 0 0 0
19 21 2 0 0 0 0
19 35 1 0 0 0 0
20 36 1 0 0 0 0
20 37 1 0 0 0 0
21 38 1 0 0 0 0
22 24 1 0 0 0 0
23 42 1 0 0 0 0
23 43 1 0 0 0 0
23 44 1 0 0 0 0
24 45 1 0 0 0 0
25 26 2 0 0 0 0
25 46 1 0 0 0 0
26 27 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-[[5-[2-(3-aminopropoxy)-6-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile
4.2 InChl
InChI=1S/C18H19N7O2/c1-26-14-4-2-5-15(27-7-3-6-19)18(14)13-8-16(25-24-13)23-17-11-21-12(9-20)10-22-17/h2,4-5,8,10-11H,3,6-7,19H2,1H3,(H2,22,23,24,25)
4.3 InChlKey
DOTGPNHGTYJDEP-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C(=CC=C1)OCCCN)C2=CC(=NN2)NC3=NC=C(N=C3)C#N
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
