3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 45 0 0 0 0 0 0 0999 V2000
4.8443 2.4961 0.2117 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5320 -3.0846 0.4236 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3529 -0.8998 -0.5636 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2481 0.1142 -1.4533 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7621 -4.0236 1.0329 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3819 3.5522 1.0580 N 0 0 0 0 0 0 0 0 0 0 0 0
5.9369 0.9093 -1.0319 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5075 -2.2207 0.4615 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7852 -1.9679 0.0616 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6043 -1.3194 0.2761 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6409 -0.9479 -0.8219 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4596 -3.4921 1.0488 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8921 -3.1451 0.1553 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5028 -2.1268 -0.4568 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5225 1.2795 -1.8419 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7105 -1.7135 -0.4767 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5673 -0.0479 0.8484 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3579 2.2089 -0.6717 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7426 0.4355 -0.0849 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7797 -0.8360 -0.6572 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6365 0.8296 0.6679 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0954 2.5878 -0.2290 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4595 2.7145 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8571 1.3506 -0.2725 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9748 3.4487 0.8563 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1382 3.8983 1.4597 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2642 -4.0619 1.4923 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4201 -4.0402 0.4607 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5592 -2.1217 -0.6896 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5566 1.0224 -2.2938 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0804 1.8106 -2.6230 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2457 0.0925 -1.6465 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7552 -2.7002 -0.9322 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7178 0.2763 1.4450 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6041 -1.2078 -1.2535 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5843 1.8144 1.1247 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1993 2.2220 -0.7222 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4717 2.4607 -0.3002 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0008 3.7571 1.2184 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0983 4.5710 2.3101 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0273 -0.0009 -1.4644 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7243 1.5320 -1.1837 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 2 0 0 0 0
2 5 1 0 0 0 0
2 9 1 0 0 0 0
2 13 1 0 0 0 0
3 9 1 0 0 0 0
3 11 2 0 0 0 0
4 11 1 0 0 0 0
4 15 1 0 0 0 0
4 32 1 0 0 0 0
5 12 2 0 0 0 0
6 23 1 0 0 0 0
6 26 2 0 0 0 0
7 24 1 0 0 0 0
7 41 1 0 0 0 0
7 42 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
10 16 2 0 0 0 0
10 17 1 0 0 0 0
11 14 1 0 0 0 0
12 27 1 0 0 0 0
13 14 2 0 0 0 0
13 28 1 0 0 0 0
14 29 1 0 0 0 0
15 18 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
16 20 1 0 0 0 0
16 33 1 0 0 0 0
17 21 2 0 0 0 0
17 34 1 0 0 0 0
18 22 1 0 0 0 0
18 23 2 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
19 24 1 0 0 0 0
20 35 1 0 0 0 0
21 36 1 0 0 0 0
22 25 2 0 0 0 0
22 37 1 0 0 0 0
23 38 1 0 0 0 0
25 26 1 0 0 0 0
25 39 1 0 0 0 0
26 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[5-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]benzamide
4.2 InChl
InChI=1S/C19H16N6O/c20-18(26)15-5-3-14(4-6-15)16-12-23-25-9-7-17(24-19(16)25)22-11-13-2-1-8-21-10-13/h1-10,12H,11H2,(H2,20,26)(H,22,24)
4.3 InChlKey
LMGXQBQAUALFTB-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=CN=C1)CNC2=NC3=C(C=NN3C=C2)C4=CC=C(C=C4)C(=O)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
