3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 39 0 1 0 0 0 0 0999 V2000
2.6524 0.7218 -0.9200 N 0 0 2 0 0 0 0 0 0 0 0 0
-3.0617 1.4967 0.8285 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1801 0.7276 -0.8476 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6941 -0.7844 -0.7737 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5931 1.6774 0.2682 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8042 -0.8627 -0.5554 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8725 1.4597 0.4263 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4448 0.2375 0.0234 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4607 -1.5647 0.2658 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2790 0.1428 0.2779 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6352 -1.1374 0.7607 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8042 0.2631 0.2708 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8960 2.2296 0.9275 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6081 -1.9652 -0.8705 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2239 2.0255 -1.2407 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6190 -0.8260 -0.0406 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3797 -1.8995 1.8161 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9878 -1.9419 -0.6168 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7976 1.1079 -1.8078 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9036 -1.2475 -1.7489 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7813 2.7241 0.0035 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0705 1.4894 1.2364 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0426 -2.5067 0.6120 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2818 0.8618 1.1073 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3275 -0.0738 0.0369 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9123 3.2260 1.3464 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1649 -2.8517 -1.3171 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2985 1.9314 -1.4333 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0891 2.7559 -0.4359 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7772 2.4307 -2.1552 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9724 1.8206 1.1233 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6860 -0.8172 0.1501 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3642 -2.2010 1.4443 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8473 -2.8054 2.1242 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5193 -1.2763 2.7053 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5875 -2.8124 -0.8734 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 10 1 0 0 0 0
1 15 1 0 0 0 0
2 12 1 0 0 0 0
2 13 1 0 0 0 0
2 31 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 19 1 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
4 20 1 0 0 0 0
5 7 1 0 0 0 0
5 21 1 0 0 0 0
5 22 1 0 0 0 0
6 8 2 0 0 0 0
6 14 1 0 0 0 0
7 8 1 0 0 0 0
7 13 2 0 0 0 0
8 12 1 0 0 0 0
9 11 2 0 0 0 0
9 23 1 0 0 0 0
10 11 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
11 17 1 0 0 0 0
12 16 2 0 0 0 0
13 26 1 0 0 0 0
14 18 2 0 0 0 0
14 27 1 0 0 0 0
15 28 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
16 18 1 0 0 0 0
16 32 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
18 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(6aR,10aS)-7,9-dimethyl-6,6a,8,10a-tetrahydro-4H-indolo[4,3-fg]quinoline
4.2 InChl
InChI=1S/C16H18N2/c1-10-6-13-12-4-3-5-14-16(12)11(8-17-14)7-15(13)18(2)9-10/h3-6,8,13,15,17H,7,9H2,1-2H3/t13-,15+/m0/s1
4.3 InChlKey
XJOOMMHNYOJWCZ-DZGCQCFKSA-N
4.4 Canonical SMILES
CC1=C[C@@H]2[C@@H](CC3=CNC4=CC=CC2=C34)N(C1)C
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
