3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 50 0 1 0 0 0 0 0999 V2000
-0.9853 2.0374 -1.5235 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8276 -2.1730 0.7462 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2761 -3.3156 1.0267 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5732 -3.1586 0.6883 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7333 -0.1771 -0.7503 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5323 0.4614 0.5073 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8046 -0.0820 -0.4512 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9546 -0.9655 0.5464 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4771 -1.0438 0.2419 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0660 1.1509 -0.7796 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3026 -1.4207 -0.0950 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5620 1.1150 -0.9481 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9137 -0.3177 -2.2812 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5188 0.9655 -0.0896 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4966 -2.3052 0.5749 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0697 0.3852 0.5139 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0888 1.2675 1.7457 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5822 -2.0072 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0968 -1.4711 -2.8237 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4575 1.1467 1.2921 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2935 1.8221 -0.8716 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1709 2.1845 1.8919 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0069 2.8600 -0.2720 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9457 3.0412 1.1098 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4748 -1.6041 -0.1805 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1526 -1.3997 1.5358 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3855 2.2004 -0.7800 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5020 0.6718 -1.6651 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6170 0.5929 -2.8143 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9673 -0.4956 -2.5360 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3939 -2.8480 1.2490 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4368 -0.1175 1.4158 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4444 -0.1713 -0.3526 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5155 1.3859 0.4829 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4374 0.7905 2.6689 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0004 1.3595 1.8169 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5027 2.2821 1.7217 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5197 -1.6492 -0.4001 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3548 -2.4331 -2.3724 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2967 -1.5726 -3.8971 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9817 -1.3144 -2.7314 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0095 -4.1334 1.5612 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8554 0.5011 1.9256 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3727 1.7218 -1.9484 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1215 2.3270 2.9674 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6103 3.5275 -0.8803 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5007 3.8496 1.5766 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 2 0 0 0 0
2 9 1 0 0 0 0
2 15 1 0 0 0 0
2 31 1 0 0 0 0
3 4 1 0 0 0 0
3 15 1 0 0 0 0
3 42 1 0 0 0 0
4 18 2 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
5 13 1 0 0 0 0
5 14 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 16 1 0 0 0 0
6 17 1 0 0 0 0
7 9 2 0 0 0 0
7 12 1 0 0 0 0
8 9 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
10 12 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 15 2 0 0 0 0
11 18 1 0 0 0 0
13 19 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
14 20 2 0 0 0 0
14 21 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
18 38 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
20 22 1 0 0 0 0
20 43 1 0 0 0 0
21 23 2 0 0 0 0
21 44 1 0 0 0 0
22 24 2 0 0 0 0
22 45 1 0 0 0 0
23 24 1 0 0 0 0
23 46 1 0 0 0 0
24 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4S)-4-ethyl-7,7-dimethyl-4-phenyl-1,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one
4.2 InChl
InChI=1S/C20H23N3O/c1-4-20(13-8-6-5-7-9-13)14-12-21-23-18(14)22-15-10-19(2,3)11-16(24)17(15)20/h5-9,12H,4,10-11H2,1-3H3,(H2,21,22,23)/t20-/m0/s1
4.3 InChlKey
NCKLQXXBRWCYMA-FQEVSTJZSA-N
4.4 Canonical SMILES
CCC1(C2=C(NC3=C1C(=O)CC(C3)(C)C)NN=C2)C4=CC=CC=C4
4.5 lsomeric SMILES
CC[C@@]1(C2=C(NC3=C1C(=O)CC(C3)(C)C)NN=C2)C4=CC=CC=C4
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
