3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 38 0 0 0 0 0 0 0999 V2000
-3.0270 1.9969 0.4802 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1271 0.8190 0.7553 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5648 3.2556 0.5704 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3480 -1.1503 0.3367 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0412 -0.4217 -1.0667 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9005 1.7879 0.0378 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0689 1.0791 0.1632 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3750 1.2197 -0.2912 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3689 -0.3248 0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2640 3.1211 0.2988 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7735 1.1070 -1.6051 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3340 0.2782 0.4966 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8341 0.1185 -0.8078 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0212 0.5475 -1.8501 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6134 -0.7519 -0.4076 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5912 -2.4746 0.2158 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1469 -0.1513 1.5386 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8253 -2.1216 -0.5193 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8001 -3.0062 -0.2035 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3947 -0.7105 1.2934 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4691 -3.3947 0.5642 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7935 -0.8228 -0.0204 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6394 4.0033 0.3037 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1506 1.4364 -2.4301 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0119 1.8421 0.6574 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3592 0.4471 -2.8795 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4138 -0.0662 -0.6646 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8086 -0.0518 2.5679 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7869 -2.4991 -0.8540 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9534 -4.0768 -0.2870 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0285 -1.0452 2.1059 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4194 -2.8323 0.8700 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7566 -4.0492 1.3931 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1978 -4.0090 -0.3002 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7561 -1.2507 -0.2785 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 7 1 0 0 0 0
1 25 1 0 0 0 0
2 8 2 0 0 0 0
2 12 1 0 0 0 0
3 10 2 0 0 0 0
4 9 1 0 0 0 0
4 16 2 0 0 0 0
5 13 1 0 0 0 0
5 22 2 0 0 0 0
6 7 2 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
7 9 1 0 0 0 0
8 11 1 0 0 0 0
9 15 2 0 0 0 0
10 23 1 0 0 0 0
11 14 2 0 0 0 0
11 24 1 0 0 0 0
12 13 2 0 0 0 0
12 17 1 0 0 0 0
13 14 1 0 0 0 0
14 26 1 0 0 0 0
15 18 1 0 0 0 0
15 27 1 0 0 0 0
16 19 1 0 0 0 0
16 21 1 0 0 0 0
17 20 2 0 0 0 0
17 28 1 0 0 0 0
18 19 2 0 0 0 0
18 29 1 0 0 0 0
19 30 1 0 0 0 0
20 22 1 0 0 0 0
20 31 1 0 0 0 0
21 32 1 0 0 0 0
21 33 1 0 0 0 0
21 34 1 0 0 0 0
22 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[5-(6-methylpyridin-2-yl)-1H-pyrazol-4-yl]-1,5-naphthyridine
4.2 InChl
InChI=1S/C17H13N5/c1-11-4-2-5-16(20-11)17-12(10-19-22-17)13-7-8-14-15(21-13)6-3-9-18-14/h2-10H,1H3,(H,19,22)
4.3 InChlKey
LBPKYPYHDKKRFS-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=NC(=CC=C1)C2=C(C=NN2)C3=NC4=C(C=C3)N=CC=C4
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
