3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 35 0 0 0 0 0 0 0999 V2000
-0.5847 2.6666 -0.8950 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4803 2.6411 1.4045 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7981 -2.5934 -0.1904 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0460 -0.4073 0.0709 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4674 -0.2105 0.0477 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4564 -1.7207 -0.0399 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9117 0.6300 0.1985 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2928 -1.3522 -0.0862 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8388 -1.9758 -0.0231 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7493 -0.9318 0.1037 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2857 0.3716 0.2147 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4596 -2.7549 -0.1659 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0985 1.0546 0.1504 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6756 -1.1951 -0.1124 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4859 1.1870 0.1216 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6404 2.0559 0.3270 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2765 0.0580 -0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1774 -1.2050 0.1203 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1530 -0.3921 -0.3356 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3228 4.0741 -0.9005 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1980 -3.0005 -0.1117 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9834 1.1995 0.3300 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1371 -3.7890 -0.2552 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5844 1.9925 0.2585 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3171 -2.0691 -0.2152 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9434 2.1684 0.2026 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3583 0.1468 -0.0339 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4731 -2.1735 0.5182 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1892 -0.7099 -0.2819 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9504 0.5781 -0.7749 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3015 4.4120 -1.9399 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6489 4.2815 -0.4430 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1195 4.6069 -0.3730 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 20 1 0 0 0 0
2 16 2 0 0 0 0
3 8 1 0 0 0 0
3 12 2 0 0 0 0
4 5 1 0 0 0 0
4 6 2 0 0 0 0
4 7 1 0 0 0 0
5 8 1 0 0 0 0
5 13 2 0 0 0 0
6 9 1 0 0 0 0
6 12 1 0 0 0 0
7 11 2 0 0 0 0
7 16 1 0 0 0 0
8 14 2 0 0 0 0
9 10 2 0 0 0 0
9 21 1 0 0 0 0
10 11 1 0 0 0 0
10 18 1 0 0 0 0
11 22 1 0 0 0 0
12 23 1 0 0 0 0
13 15 1 0 0 0 0
13 24 1 0 0 0 0
14 17 1 0 0 0 0
14 25 1 0 0 0 0
15 17 2 0 0 0 0
15 26 1 0 0 0 0
17 27 1 0 0 0 0
18 19 2 0 0 0 0
18 28 1 0 0 0 0
19 29 1 0 0 0 0
19 30 1 0 0 0 0
20 31 1 0 0 0 0
20 32 1 0 0 0 0
20 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 8-ethenylphenanthridine-10-carboxylate
4.2 InChl
InChI=1S/C17H13NO2/c1-3-11-8-12-10-18-15-7-5-4-6-13(15)16(12)14(9-11)17(19)20-2/h3-10H,1H2,2H3
4.3 InChlKey
ICHHFDQICLUNRA-UHFFFAOYSA-N
4.4 Canonical SMILES
COC(=O)C1=CC(=CC2=C1C3=CC=CC=C3N=C2)C=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
