3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 40 0 1 0 0 0 0 0999 V2000
-4.6086 -0.9566 -0.0676 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1866 1.3876 -0.4263 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4644 -1.5193 0.0401 N 0 0 2 0 0 0 0 0 0 0 0 0
1.7739 -0.1563 0.1158 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1902 -1.9697 0.6010 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9487 -1.0316 0.2945 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6813 0.3509 0.1106 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7283 0.8077 0.1746 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1075 0.3054 0.1124 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2615 -1.5338 0.2596 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7665 1.2114 -0.1488 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0676 2.1732 0.2767 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2859 -0.6496 0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0443 0.6851 -0.1907 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3096 -0.5881 0.0909 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5099 -2.5198 -0.1285 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4156 1.6627 0.2001 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3958 2.5957 0.2898 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1749 0.3405 -0.3448 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9955 -0.5954 -1.2700 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2846 -2.0667 1.6901 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0524 -2.9615 0.2001 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4640 -2.5873 0.4226 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6335 2.2730 -0.3269 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3029 2.9418 0.3523 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0431 -0.0939 0.7537 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3098 -1.5376 0.6066 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0189 -3.4615 -0.4174 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9838 -2.7869 0.8205 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1620 -2.3574 -0.9840 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4440 2.0151 0.2123 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6287 3.6536 0.3678 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8865 0.5903 0.4505 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7143 0.2918 -1.2977 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3265 -0.9217 -2.0723 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8583 -1.2694 -1.2506 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3656 0.3999 -1.5405 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 19 1 0 0 0 0
2 14 1 0 0 0 0
2 19 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 16 1 0 0 0 0
4 8 1 0 0 0 0
4 9 2 0 0 0 0
5 6 1 0 0 0 0
5 21 1 0 0 0 0
5 22 1 0 0 0 0
6 7 1 0 0 0 0
6 10 2 0 0 0 0
7 8 1 0 0 0 0
7 11 2 0 0 0 0
8 12 2 0 0 0 0
9 15 1 0 0 0 0
9 17 1 0 0 0 0
10 13 1 0 0 0 0
10 23 1 0 0 0 0
11 14 1 0 0 0 0
11 24 1 0 0 0 0
12 18 1 0 0 0 0
12 25 1 0 0 0 0
13 14 2 0 0 0 0
15 20 1 0 0 0 0
15 26 1 0 0 0 0
15 27 1 0 0 0 0
16 28 1 0 0 0 0
16 29 1 0 0 0 0
16 30 1 0 0 0 0
17 18 2 0 0 0 0
17 31 1 0 0 0 0
18 32 1 0 0 0 0
19 33 1 0 0 0 0
19 34 1 0 0 0 0
20 35 1 0 0 0 0
20 36 1 0 0 0 0
20 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-ethyl-5-methyl-6H-[1,3]dioxolo[4,5-j]phenanthridine
4.2 InChl
InChI=1S/C17H17NO2/c1-3-11-5-4-6-13-14-8-16-15(19-10-20-16)7-12(14)9-18(2)17(11)13/h4-8H,3,9-10H2,1-2H3
4.3 InChlKey
FAZZYPIBZBGQSH-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC1=C2C(=CC=C1)C3=CC4=C(C=C3CN2C)OCO4
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
