3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 42 0 0 0 0 0 0 0999 V2000
5.6059 0.7316 -1.7160 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7022 -1.4583 0.0488 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0053 0.9269 0.1661 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4488 -2.5933 -0.0824 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3867 -2.5483 0.1302 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0356 2.1390 0.5583 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5199 -0.3261 0.0524 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2544 -0.1384 0.2923 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6998 -1.3644 0.1663 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8147 -0.7736 -0.0765 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6949 0.1213 0.4189 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2842 0.9992 0.2752 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7076 -2.1661 -0.1543 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9658 0.0769 -0.1159 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4766 0.3070 -0.7230 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2862 0.1822 1.6823 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8443 0.5527 -0.6019 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1041 -0.2871 -0.8283 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6537 0.4280 1.8034 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9832 1.2903 0.5545 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4329 0.6133 0.6614 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2069 0.5596 -0.8482 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1229 1.7504 -0.1449 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9974 0.9770 -1.5186 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7367 2.0013 0.3685 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4922 -2.9024 -0.2593 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0266 0.2615 -1.7126 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6924 0.0399 2.5821 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3961 -2.5548 0.2046 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8834 -3.4210 0.0272 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1536 -1.2223 -1.3802 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1111 0.4748 2.7874 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1612 1.6402 1.1694 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4882 0.7999 0.8281 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1034 0.2966 -1.3978 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9555 2.4459 -0.1291 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1682 1.9133 -0.9765 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4485 1.0948 -2.5093 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4928 0.1246 -1.0414 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 24 1 0 0 0 0
2 4 1 0 0 0 0
2 7 1 0 0 0 0
2 9 1 0 0 0 0
3 7 1 0 0 0 0
3 12 2 0 0 0 0
4 13 2 0 0 0 0
5 9 1 0 0 0 0
5 29 1 0 0 0 0
5 30 1 0 0 0 0
6 20 1 0 0 0 0
6 23 2 0 0 0 0
7 10 2 0 0 0 0
8 9 2 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
10 13 1 0 0 0 0
10 14 1 0 0 0 0
11 15 2 0 0 0 0
11 16 1 0 0 0 0
12 25 1 0 0 0 0
13 26 1 0 0 0 0
14 18 1 0 0 0 0
14 20 2 0 0 0 0
15 17 1 0 0 0 0
15 27 1 0 0 0 0
16 19 2 0 0 0 0
16 28 1 0 0 0 0
17 21 2 0 0 0 0
18 22 2 0 0 0 0
18 31 1 0 0 0 0
19 21 1 0 0 0 0
19 32 1 0 0 0 0
20 33 1 0 0 0 0
21 34 1 0 0 0 0
22 23 1 0 0 0 0
22 35 1 0 0 0 0
23 36 1 0 0 0 0
24 37 1 0 0 0 0
24 38 1 0 0 0 0
24 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-(3-methoxyphenyl)-3-pyridin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine
4.2 InChl
InChI=1S/C18H15N5O/c1-24-14-6-2-4-12(8-14)15-10-21-18-16(11-22-23(18)17(15)19)13-5-3-7-20-9-13/h2-11H,19H2,1H3
4.3 InChlKey
KWGYGRTZRXWSAD-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=CC(=C1)C2=C(N3C(=C(C=N3)C4=CN=CC=C4)N=C2)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
