3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 53 0 1 0 0 0 0 0999 V2000
-1.0214 -1.8731 1.2618 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0433 -1.7963 -0.2567 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3089 -1.5838 -0.4406 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2076 0.5476 0.2296 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7817 0.3377 -0.2676 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0738 -1.1004 -0.7100 N 0 0 2 0 0 0 0 0 0 0 0 0
-1.2070 -1.4602 -0.0917 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6648 0.0990 -0.2429 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1697 -0.2971 -0.1061 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1873 1.1911 0.0954 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6571 1.0153 -0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0847 0.2167 -0.1219 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6380 1.4625 0.2992 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4015 2.3905 0.5176 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5509 -0.5257 -0.1854 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2070 -1.3376 -2.1470 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5751 2.0791 -0.0164 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7868 2.5268 0.6050 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9794 -0.8545 -0.3688 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0291 1.6291 0.4254 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4384 0.5457 -0.1866 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3384 -0.6533 -0.2308 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8496 0.5577 0.1516 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9507 1.8458 -0.1062 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5203 -3.1988 1.3321 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4933 -0.8139 -0.1501 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3415 -2.4434 0.9779 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6182 1.4933 -0.2624 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6469 -2.2897 -0.6614 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2021 3.2494 0.7986 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0722 -2.3698 -2.3846 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4504 -0.6679 -2.7131 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2302 -1.1915 -2.5063 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2427 3.1126 0.0337 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1915 3.4819 0.9359 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6212 -1.8382 -0.6582 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4586 2.5762 0.7402 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5788 2.7303 -0.1082 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3883 -3.4575 2.3864 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4509 -3.2813 0.8349 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2314 -3.9053 0.8929 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1328 -0.8037 -1.0403 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0363 -1.3003 0.6683 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3187 -3.5241 0.8133 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3468 -2.1603 1.3043 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6199 -2.1921 1.7610 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6530 1.1419 -0.3307 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4389 2.1252 -1.1390 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5329 2.0492 0.6775 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 25 1 0 0 0 0
2 15 1 0 0 0 0
2 27 1 0 0 0 0
3 22 1 0 0 0 0
3 26 1 0 0 0 0
4 23 1 0 0 0 0
4 26 1 0 0 0 0
5 21 1 0 0 0 0
5 28 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 16 1 0 0 0 0
7 9 1 0 0 0 0
7 29 1 0 0 0 0
8 10 2 0 0 0 0
8 12 1 0 0 0 0
9 11 2 0 0 0 0
9 15 1 0 0 0 0
10 11 1 0 0 0 0
10 14 1 0 0 0 0
11 17 1 0 0 0 0
12 13 1 0 0 0 0
12 19 2 0 0 0 0
13 18 1 0 0 0 0
13 20 2 0 0 0 0
14 18 2 0 0 0 0
14 30 1 0 0 0 0
15 21 2 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
17 24 2 0 0 0 0
17 34 1 0 0 0 0
18 35 1 0 0 0 0
19 22 1 0 0 0 0
19 36 1 0 0 0 0
20 23 1 0 0 0 0
20 37 1 0 0 0 0
21 24 1 0 0 0 0
22 23 2 0 0 0 0
24 38 1 0 0 0 0
25 39 1 0 0 0 0
25 40 1 0 0 0 0
25 41 1 0 0 0 0
26 42 1 0 0 0 0
26 43 1 0 0 0 0
27 44 1 0 0 0 0
27 45 1 0 0 0 0
27 46 1 0 0 0 0
28 47 1 0 0 0 0
28 48 1 0 0 0 0
28 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(13S)-1,2,13-trimethoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridine
4.2 InChl
InChI=1S/C22H21NO5/c1-23-20-14(6-5-12-9-17-18(10-15(12)20)28-11-27-17)13-7-8-16(24-2)21(25-3)19(13)22(23)26-4/h5-10,22H,11H2,1-4H3/t22-/m0/s1
4.3 InChlKey
LVWAKZBZWYHYCJ-QFIPXVFZSA-N
4.4 Canonical SMILES
CN1[C@H](C2=C(C=CC(=C2OC)OC)C3=C1C4=CC5=C(C=C4C=C3)OCO5)OC
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
