3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
29 31 0 0 0 0 0 0 0999 V2000
-0.0004 1.4213 0.0256 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1075 0.6240 0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6998 -0.6937 -0.0109 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5109 1.1123 0.0389 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6680 -1.8264 -0.0494 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4677 -0.0329 -0.3419 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0852 -1.3611 0.3386 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7235 -0.6980 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1358 0.6391 0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0099 2.8690 0.0458 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7062 -1.7083 -0.0357 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4848 1.0118 0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0586 -1.3483 -0.0306 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4397 -0.0086 -0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6600 1.9491 -0.6520 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7487 1.4628 1.0503 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3492 -2.6293 0.6244 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6876 -2.2376 -1.0661 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4508 -0.1758 -1.4302 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4932 0.2439 -0.0724 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1407 -1.2304 1.4271 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8095 -2.1392 0.0727 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9442 3.2295 0.4815 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0926 3.2223 -0.9832 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8189 3.2282 0.6606 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4248 -2.7574 -0.0564 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7932 2.0517 0.0325 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8193 -2.1243 -0.0476 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4959 0.2484 -0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 9 1 0 0 0 0
1 10 1 0 0 0 0
2 3 2 0 0 0 0
2 4 1 0 0 0 0
3 5 1 0 0 0 0
3 8 1 0 0 0 0
4 6 1 0 0 0 0
4 15 1 0 0 0 0
4 16 1 0 0 0 0
5 7 1 0 0 0 0
5 17 1 0 0 0 0
5 18 1 0 0 0 0
6 7 1 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 9 1 0 0 0 0
8 11 2 0 0 0 0
9 12 2 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
11 13 1 0 0 0 0
11 26 1 0 0 0 0
12 14 1 0 0 0 0
12 27 1 0 0 0 0
13 14 2 0 0 0 0
13 28 1 0 0 0 0
14 29 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
9-methyl-1,2,3,4-tetrahydrocarbazole
4.2 InChl
InChI=1S/C13H15N/c1-14-12-8-4-2-6-10(12)11-7-3-5-9-13(11)14/h2,4,6,8H,3,5,7,9H2,1H3
4.3 InChlKey
LXRZSWPAXJBXQM-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1C2=C(CCCC2)C3=CC=CC=C31
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
