3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 36 0 0 0 0 0 0 0999 V2000
-1.5691 0.9093 0.1337 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3007 -1.4905 0.0312 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9006 -0.3584 0.1157 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4459 -0.4152 0.0585 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2090 0.8274 0.0154 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5080 0.5345 -0.0377 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4808 -0.9471 -0.0238 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7317 -0.1741 0.2366 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5453 2.1101 0.0326 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9633 0.9307 0.1939 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7998 2.0848 0.0905 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7300 -1.5611 0.1611 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0702 -1.4705 0.2183 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2244 -0.1484 0.3016 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7339 1.2625 -0.0960 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7912 -1.6332 -0.0733 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8849 0.5721 -0.1386 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9038 -0.8818 -0.1267 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8143 -0.1510 -1.0928 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1063 3.0350 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3993 1.9246 0.2036 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3759 3.0039 0.1072 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2539 -2.5362 0.1473 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6776 -2.3689 0.2494 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6078 -0.9985 0.8785 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5616 0.7524 0.8298 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7249 2.3455 -0.1050 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8208 -2.7152 -0.0651 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8385 1.0872 -0.1834 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8780 -1.3589 -0.1636 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9075 -0.1183 -1.0387 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5355 -1.0545 -1.6459 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4838 0.7183 -1.6719 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 11 1 0 0 0 0
2 4 1 0 0 0 0
2 7 2 0 0 0 0
3 4 2 0 0 0 0
3 12 1 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
5 9 1 0 0 0 0
6 7 1 0 0 0 0
6 15 1 0 0 0 0
7 16 1 0 0 0 0
8 10 2 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
9 11 2 0 0 0 0
9 20 1 0 0 0 0
10 21 1 0 0 0 0
11 22 1 0 0 0 0
12 13 2 0 0 0 0
12 23 1 0 0 0 0
13 24 1 0 0 0 0
14 19 1 0 0 0 0
14 25 1 0 0 0 0
14 26 1 0 0 0 0
15 17 2 0 0 0 0
15 27 1 0 0 0 0
16 18 2 0 0 0 0
16 28 1 0 0 0 0
17 18 1 0 0 0 0
17 29 1 0 0 0 0
18 30 1 0 0 0 0
19 31 1 0 0 0 0
19 32 1 0 0 0 0
19 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-ethylindolo[2,3-a]quinolizine
4.2 InChl
InChI=1S/C17H14N2/c1-2-12-7-8-16-17-14(9-10-19(16)11-12)13-5-3-4-6-15(13)18-17/h3-11H,2H2,1H3
4.3 InChlKey
BAALMEGRQMMBJQ-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC1=CN2C=CC3=C4C=CC=CC4=NC3=C2C=C1
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
