3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 37 0 1 0 0 0 0 0999 V2000
-3.8603 1.5480 -0.0825 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1960 -0.0315 1.4668 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1878 -0.8804 0.1288 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2718 -2.1086 0.6759 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8365 -0.3981 -0.8890 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8338 0.4625 -1.6939 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2701 -1.7764 -0.4744 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4813 0.6781 -0.9820 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0529 -0.5884 -0.3475 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8368 -1.6888 -0.0945 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0336 -2.5969 0.5355 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3062 0.3676 0.3154 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3085 -0.0516 0.1035 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1440 1.3266 0.1586 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5761 -0.6145 0.0236 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2655 2.1558 0.1334 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6975 0.2147 -0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3531 2.3820 0.9709 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5422 1.5998 0.0532 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7309 -0.5815 -1.4994 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2583 1.4365 -1.9645 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6421 -0.0562 -2.6438 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3449 -2.4534 -1.3354 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8544 -2.2304 0.3342 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6586 1.4431 -0.2193 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2390 1.0478 -1.7184 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1772 -3.5930 0.8975 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2018 1.8245 0.3294 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7286 -1.6892 -0.0315 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1473 3.2335 0.2005 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6918 -0.2178 -0.0654 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1460 1.8674 1.5221 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7687 3.2877 0.5214 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5366 2.6657 1.6419 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4157 2.2451 0.0388 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 18 1 0 0 0 0
2 12 2 0 0 0 0
3 4 1 0 0 0 0
3 9 1 0 0 0 0
3 13 1 0 0 0 0
4 11 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 12 1 0 0 0 0
5 20 1 0 0 0 0
6 8 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 10 1 0 0 0 0
7 23 1 0 0 0 0
7 24 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
9 10 2 0 0 0 0
10 11 1 0 0 0 0
11 27 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
14 16 1 0 0 0 0
14 28 1 0 0 0 0
15 17 2 0 0 0 0
15 29 1 0 0 0 0
16 19 2 0 0 0 0
16 30 1 0 0 0 0
17 19 1 0 0 0 0
17 31 1 0 0 0 0
18 32 1 0 0 0 0
18 33 1 0 0 0 0
18 34 1 0 0 0 0
19 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 1-phenyl-4,5,6,7-tetrahydroindazole-5-carboxylate
4.2 InChl
InChI=1S/C15H16N2O2/c1-19-15(18)11-7-8-14-12(9-11)10-16-17(14)13-5-3-2-4-6-13/h2-6,10-11H,7-9H2,1H3
4.3 InChlKey
WQKSELVXLWBSLL-UHFFFAOYSA-N
4.4 Canonical SMILES
COC(=O)C1CCC2=C(C1)C=NN2C3=CC=CC=C3
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
