3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 46 0 1 0 0 0 0 0999 V2000
-1.2600 1.8688 1.8224 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7156 -2.2454 -0.5270 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4548 -3.3365 -0.6767 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6446 -2.9256 -0.2022 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6113 3.1051 0.2503 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6655 0.1193 -0.2908 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9539 -1.2484 -0.3219 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2586 0.8695 0.9846 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8990 -0.1366 0.6096 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4703 -1.1737 -0.0504 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6096 -0.0598 0.8493 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7580 0.9515 1.1697 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1886 -0.1046 -0.2826 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3126 0.9502 -1.5424 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3018 -1.2948 0.3491 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6245 -2.3483 -0.3295 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2835 1.0957 0.1279 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6080 -1.7174 0.4309 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2022 1.2149 -1.2513 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8100 -1.1139 1.0300 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9908 2.0532 0.8300 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8277 2.2835 -1.8840 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5134 3.1932 -1.0951 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1278 -1.7152 -1.3008 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3952 -1.9217 0.4255 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6642 0.3738 1.8754 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6560 1.8917 0.9619 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7829 0.0110 1.9316 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7284 0.8487 -0.2553 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5132 -0.6481 -1.1771 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5006 -0.6872 0.5917 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8301 1.9164 -1.5297 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2404 1.1551 -1.6203 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6132 0.4269 -2.4573 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2371 -2.9742 -1.0043 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4459 -3.5282 -0.3426 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6564 0.4958 -1.8554 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2679 -0.4027 0.3353 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5610 -0.5803 1.9529 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5583 -1.8730 1.2804 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0878 2.0108 1.9102 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7789 2.4015 -2.9604 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0180 4.0445 -1.5400 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 2 0 0 0 0
2 10 1 0 0 0 0
2 16 1 0 0 0 0
2 35 1 0 0 0 0
3 4 1 0 0 0 0
3 16 2 0 0 0 0
4 18 1 0 0 0 0
4 36 1 0 0 0 0
5 21 1 0 0 0 0
5 23 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
7 10 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 12 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
11 15 1 0 0 0 0
11 17 1 0 0 0 0
11 28 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 16 1 0 0 0 0
15 18 2 0 0 0 0
17 19 1 0 0 0 0
17 21 2 0 0 0 0
18 20 1 0 0 0 0
19 22 2 0 0 0 0
19 37 1 0 0 0 0
20 38 1 0 0 0 0
20 39 1 0 0 0 0
20 40 1 0 0 0 0
21 41 1 0 0 0 0
22 23 1 0 0 0 0
22 42 1 0 0 0 0
23 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3,7,7-trimethyl-4-pyridin-3-yl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one
4.2 InChl
InChI=1S/C18H20N4O/c1-10-14-15(11-5-4-6-19-9-11)16-12(20-17(14)22-21-10)7-18(2,3)8-13(16)23/h4-6,9,15H,7-8H2,1-3H3,(H2,20,21,22)
4.3 InChlKey
GKEYTFDKZJPLCV-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C2C(C3=C(CC(CC3=O)(C)C)NC2=NN1)C4=CN=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
