3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 52 0 0 0 0 0 0 0999 V2000
-4.4579 -1.6214 0.1158 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2112 -2.4891 0.6401 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0046 0.5338 -0.4501 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0305 -1.8392 -0.2620 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0581 0.7407 -0.1798 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2385 -1.2579 0.5404 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4382 -0.0208 0.2076 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3782 1.1316 0.0496 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8475 1.0068 -0.0569 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8811 0.0978 0.0809 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4514 -0.2443 0.0985 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4513 1.3972 0.0286 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6308 -1.4212 0.4394 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2497 2.3868 -0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6316 2.5188 0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8429 -0.4102 -0.0295 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8211 -0.9628 -0.0607 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7018 2.0890 -0.3586 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4754 -2.3753 1.1451 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8426 1.5940 -0.0381 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6571 0.6776 -0.3214 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2045 -0.7627 -0.1403 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0856 1.9295 -0.4861 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7181 0.5196 -0.1096 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6073 -2.4132 -1.0590 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7900 0.6916 0.7305 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3271 -2.2823 -1.5848 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7756 0.7855 1.0533 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3191 3.3101 -0.0707 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0545 3.5212 -0.0229 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4899 -1.9898 -0.1603 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3179 3.0928 -0.5173 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1919 -2.9447 1.8022 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2958 -2.0306 1.7794 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8052 -3.0601 0.3594 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2529 2.6033 -0.0537 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7041 2.7918 -0.7206 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6790 -2.4568 -1.6381 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4111 -2.0095 -1.6823 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8787 -3.4282 -0.7563 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6771 1.7032 1.1331 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5048 -0.0476 1.4857 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8396 0.5350 0.4669 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4128 -2.5960 -2.0985 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0012 -3.1404 -1.5153 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8255 -1.4910 -2.1536 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8298 0.9695 0.8297 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6909 -0.1690 1.5823 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4031 1.5994 1.6834 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 25 1 0 0 0 0
2 13 2 0 0 0 0
3 21 1 0 0 0 0
3 26 1 0 0 0 0
4 22 1 0 0 0 0
4 27 1 0 0 0 0
5 24 1 0 0 0 0
5 28 1 0 0 0 0
6 7 1 0 0 0 0
6 13 1 0 0 0 0
6 19 1 0 0 0 0
7 8 2 0 0 0 0
7 10 1 0 0 0 0
8 9 1 0 0 0 0
8 14 1 0 0 0 0
9 11 2 0 0 0 0
9 18 1 0 0 0 0
10 12 1 0 0 0 0
10 17 2 0 0 0 0
11 13 1 0 0 0 0
11 16 1 0 0 0 0
12 15 1 0 0 0 0
12 20 2 0 0 0 0
14 15 2 0 0 0 0
14 29 1 0 0 0 0
15 30 1 0 0 0 0
16 21 2 0 0 0 0
17 22 1 0 0 0 0
17 31 1 0 0 0 0
18 23 2 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
19 35 1 0 0 0 0
20 24 1 0 0 0 0
20 36 1 0 0 0 0
21 23 1 0 0 0 0
22 24 2 0 0 0 0
23 37 1 0 0 0 0
25 38 1 0 0 0 0
25 39 1 0 0 0 0
25 40 1 0 0 0 0
26 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
2,3,7,8-tetramethoxy-5-methylbenzo[c]phenanthridin-6-one
4.2 InChl
InChI=1S/C22H21NO5/c1-23-20-14(7-6-12-10-17(26-3)18(27-4)11-15(12)20)13-8-9-16(25-2)21(28-5)19(13)22(23)24/h6-11H,1-5H3
4.3 InChlKey
OTYYIACHHIZJSL-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1C2=C(C=CC3=CC(=C(C=C32)OC)OC)C4=C(C1=O)C(=C(C=C4)OC)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
