3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 55 0 1 0 0 0 0 0999 V2000
-3.8810 -1.5418 -0.1359 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6064 0.5948 0.0188 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2842 -3.0202 1.7796 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3481 -1.4907 -0.7677 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4253 0.9447 0.0217 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2258 -0.8417 -0.7536 N 0 0 2 0 0 0 0 0 0 0 0 0
-1.0392 -1.2313 -0.1066 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9919 -0.0566 -0.0205 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8364 0.3433 -0.2782 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4698 1.2506 0.0978 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0027 1.4234 0.1311 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7607 -1.8340 1.2738 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2622 0.4574 -0.2140 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3779 -0.2766 -0.0404 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3155 -1.0423 -2.2006 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6139 2.6088 0.5608 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8334 1.6790 0.2151 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3835 2.3163 0.1683 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0020 2.7381 0.5894 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2598 0.7961 0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1978 -3.0012 1.2032 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7630 2.0908 0.1407 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1525 -0.5988 -0.5247 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2297 1.8254 0.2809 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5382 -0.4423 -0.4513 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0769 0.7726 -0.0541 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2590 -4.1697 0.3687 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1158 -2.0458 -1.4480 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4367 1.7515 0.1060 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4888 -2.0106 -0.7301 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6859 -2.1848 1.7467 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3296 -1.0906 1.9563 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0413 -2.0711 -2.4571 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3235 -0.8732 -2.5912 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3690 -0.3670 -2.7265 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0273 3.4605 0.8949 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0450 3.3468 0.2363 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4263 3.6813 0.9295 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3861 2.9768 0.2007 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7593 -1.5697 -0.8213 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6587 2.7724 0.6057 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0889 -3.9642 -0.6901 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3083 -5.0607 0.6532 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3180 -4.3703 0.5506 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1623 -3.1369 -1.3933 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3203 -1.7628 -2.1454 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0758 -1.6731 -1.8180 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4751 1.4053 0.0773 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2986 2.4131 -0.7559 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3022 2.2742 1.0592 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7991 -2.2524 -1.0214 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6141 1.8520 0.3169 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 28 1 0 0 0 0
2 20 1 0 0 0 0
2 29 1 0 0 0 0
3 21 2 0 0 0 0
4 25 1 0 0 0 0
4 51 1 0 0 0 0
5 26 1 0 0 0 0
5 52 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 15 1 0 0 0 0
7 8 1 0 0 0 0
7 12 1 0 0 0 0
7 30 1 0 0 0 0
8 10 2 0 0 0 0
8 14 1 0 0 0 0
9 11 2 0 0 0 0
9 13 1 0 0 0 0
10 11 1 0 0 0 0
10 18 1 0 0 0 0
11 16 1 0 0 0 0
12 21 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 17 1 0 0 0 0
13 23 2 0 0 0 0
14 20 2 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
16 19 2 0 0 0 0
16 36 1 0 0 0 0
17 19 1 0 0 0 0
17 24 2 0 0 0 0
18 22 2 0 0 0 0
18 37 1 0 0 0 0
19 38 1 0 0 0 0
20 22 1 0 0 0 0
21 27 1 0 0 0 0
22 39 1 0 0 0 0
23 25 1 0 0 0 0
23 40 1 0 0 0 0
24 26 1 0 0 0 0
24 41 1 0 0 0 0
25 26 2 0 0 0 0
27 42 1 0 0 0 0
27 43 1 0 0 0 0
27 44 1 0 0 0 0
28 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
4. 国际命名与标识
4.1 IUPAC Name
1-[(6S)-2,3-dihydroxy-7,8-dimethoxy-5-methyl-6H-benzo[c]phenanthridin-6-yl]propan-2-one
4.2 InChl
InChI=1S/C23H23NO5/c1-12(25)9-17-21-14(7-8-20(28-3)23(21)29-4)15-6-5-13-10-18(26)19(27)11-16(13)22(15)24(17)2/h5-8,10-11,17,26-27H,9H2,1-4H3/t17-/m0/s1
4.3 InChlKey
OZFFCUIRRDOAHH-KRWDZBQOSA-N
4.4 Canonical SMILES
CC(=O)C[C@H]1C2=C(C=CC(=C2OC)OC)C3=C(N1C)C4=CC(=C(C=C4C=C3)O)O
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
