3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 49 0 1 0 0 0 0 0999 V2000
2.1001 5.3615 1.6837 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5.9471 -3.2245 0.2826 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.5889 -0.8484 -0.4360 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5104 -1.4010 0.1611 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2460 0.2471 -1.3705 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2749 0.3807 -1.1810 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1476 1.4599 -1.2067 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5422 -0.7687 -0.3016 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6118 1.0185 -1.3016 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9340 -0.9894 0.1171 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9298 -0.1177 -0.3574 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7354 1.6344 -0.4592 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8545 -1.4094 -0.2663 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2502 -2.0397 0.9828 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2576 -0.3421 0.0293 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0274 2.7892 -1.1851 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8661 1.6319 0.9295 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5754 -2.2380 1.3674 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5771 -1.3940 0.8898 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9717 -0.7947 -0.8321 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0033 -2.5851 0.4693 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4504 3.9413 -0.5225 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2891 2.7840 1.5922 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5813 3.9386 0.8662 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2372 -1.3559 -0.6626 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2688 -3.1465 0.6388 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3859 -2.5318 0.0729 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4416 -0.2443 -2.3344 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7470 0.3446 -2.1720 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9362 2.2064 -1.9800 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9920 1.9372 -0.2310 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8374 0.6930 -2.3246 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2516 1.8803 -1.0773 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4856 -2.7124 1.3607 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0522 0.3043 -0.3350 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9275 2.8031 -2.2672 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6314 0.7606 1.5329 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8290 -3.0545 2.0375 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6092 -1.5554 1.1875 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9029 0.1150 -1.4196 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1555 -3.0914 0.9230 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6737 4.8340 -1.1011 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3825 2.7692 2.6751 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0988 -0.8675 -1.1106 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3700 -4.0632 1.2142 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
2 27 1 0 0 0 0
3 4 1 0 0 0 0
3 6 1 0 0 0 0
3 13 1 0 0 0 0
4 8 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 28 1 0 0 0 0
6 12 1 0 0 0 0
6 29 1 0 0 0 0
7 9 1 0 0 0 0
7 30 1 0 0 0 0
7 31 1 0 0 0 0
8 10 1 0 0 0 0
9 11 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 11 1 0 0 0 0
10 14 2 0 0 0 0
11 15 2 0 0 0 0
12 16 2 0 0 0 0
12 17 1 0 0 0 0
13 20 2 0 0 0 0
13 21 1 0 0 0 0
14 18 1 0 0 0 0
14 34 1 0 0 0 0
15 19 1 0 0 0 0
15 35 1 0 0 0 0
16 22 1 0 0 0 0
16 36 1 0 0 0 0
17 23 2 0 0 0 0
17 37 1 0 0 0 0
18 19 2 0 0 0 0
18 38 1 0 0 0 0
19 39 1 0 0 0 0
20 25 1 0 0 0 0
20 40 1 0 0 0 0
21 26 2 0 0 0 0
21 41 1 0 0 0 0
22 24 2 0 0 0 0
22 42 1 0 0 0 0
23 24 1 0 0 0 0
23 43 1 0 0 0 0
25 27 2 0 0 0 0
25 44 1 0 0 0 0
26 27 1 0 0 0 0
26 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,3aS)-2,3-bis(4-chlorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole
4.2 InChl
InChI=1S/C23H18Cl2N2/c24-17-8-5-16(6-9-17)23-21-14-7-15-3-1-2-4-20(15)22(21)26-27(23)19-12-10-18(25)11-13-19/h1-6,8-13,21,23H,7,14H2/t21-,23-/m1/s1
4.3 InChlKey
BDSMXLUZOSFQEI-FYYLOGMGSA-N
4.4 Canonical SMILES
C1CC2=CC=CC=C2C3=NN([C@@H]([C@@H]31)C4=CC=C(C=C4)Cl)C5=CC=C(C=C5)Cl
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
