3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 57 0 1 0 0 0 0 0999 V2000
4.1142 -1.4182 0.3789 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2406 -1.2697 0.8254 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8180 0.7107 0.0187 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1858 0.7432 -0.0992 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0177 -3.7046 0.2017 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0067 -0.7058 0.8719 N 0 0 2 0 0 0 0 0 0 0 0 0
1.2700 -1.1473 0.2837 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2108 0.0231 0.0836 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6253 0.4131 0.2640 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2019 1.4538 -0.2487 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6758 1.3037 -0.1791 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0146 -1.8968 -1.0274 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0502 0.5005 0.1704 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5988 -0.1765 0.1434 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6317 1.6720 -0.3990 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1097 -0.7475 2.3312 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4151 2.5795 -0.8118 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5787 2.3672 -0.3510 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8037 2.6917 -0.8731 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9238 -0.5354 0.5859 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4698 0.8924 -0.0398 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0680 -3.0613 -0.8433 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9603 2.1629 -0.2830 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0281 1.8077 -0.5045 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2886 -0.3673 0.4630 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8264 0.7759 -0.0639 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7865 -3.4013 -2.0366 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4427 -0.5572 0.4691 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9642 -1.9655 -0.6256 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4375 0.8568 1.2954 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7291 -1.8516 0.9904 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9476 -2.2923 -1.4450 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5876 -1.2217 -1.7795 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1236 -0.5480 2.6912 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5625 -0.0116 2.7870 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1714 -1.7399 2.6998 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1685 3.3964 -1.2279 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2315 3.3807 -0.5323 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2299 3.5891 -1.3186 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5449 -1.4682 0.9936 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6316 3.0064 -0.4221 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4786 2.6994 -0.9318 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1472 -3.6061 -2.8991 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3822 -4.2927 -1.8211 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4608 -2.5691 -2.2535 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0569 -0.4326 1.3683 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0022 -1.1547 -0.2598 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7637 -1.5444 -1.6171 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7789 -3.0428 -0.6714 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0124 -1.8157 -0.3524 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0265 0.1357 2.0089 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3034 1.8760 1.6714 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5076 0.6639 1.1806 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 29 1 0 0 0 0
2 25 1 0 0 0 0
2 28 1 0 0 0 0
3 21 1 0 0 0 0
3 30 1 0 0 0 0
4 26 1 0 0 0 0
4 28 1 0 0 0 0
5 22 2 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 16 1 0 0 0 0
7 8 1 0 0 0 0
7 12 1 0 0 0 0
7 31 1 0 0 0 0
8 11 2 0 0 0 0
8 14 1 0 0 0 0
9 10 2 0 0 0 0
9 13 1 0 0 0 0
10 11 1 0 0 0 0
10 17 1 0 0 0 0
11 18 1 0 0 0 0
12 22 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 15 1 0 0 0 0
13 20 2 0 0 0 0
14 21 2 0 0 0 0
15 19 1 0 0 0 0
15 24 2 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
17 19 2 0 0 0 0
17 37 1 0 0 0 0
18 23 2 0 0 0 0
18 38 1 0 0 0 0
19 39 1 0 0 0 0
20 25 1 0 0 0 0
20 40 1 0 0 0 0
21 23 1 0 0 0 0
22 27 1 0 0 0 0
23 41 1 0 0 0 0
24 26 1 0 0 0 0
24 42 1 0 0 0 0
25 26 2 0 0 0 0
27 43 1 0 0 0 0
27 44 1 0 0 0 0
27 45 1 0 0 0 0
28 46 1 0 0 0 0
28 47 1 0 0 0 0
29 48 1 0 0 0 0
29 49 1 0 0 0 0
29 50 1 0 0 0 0
30 51 1 0 0 0 0
30 52 1 0 0 0 0
30 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[(13S)-1,2-dimethoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridin-13-yl]propan-2-one
4.2 InChl
InChI=1S/C24H23NO5/c1-13(26)9-18-22-15(7-8-19(27-3)24(22)28-4)16-6-5-14-10-20-21(30-12-29-20)11-17(14)23(16)25(18)2/h5-8,10-11,18H,9,12H2,1-4H3/t18-/m0/s1
4.3 InChlKey
VGTQLFWIJIABSU-SFHVURJKSA-N
4.4 Canonical SMILES
CC(=O)CC1C2=C(C=CC(=C2OC)OC)C3=C(N1C)C4=CC5=C(C=C4C=C3)OCO5
4.5 lsomeric SMILES
CC(=O)C[C@H]1C2=C(C=CC(=C2OC)OC)C3=C(N1C)C4=CC5=C(C=C4C=C3)OCO5
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
