3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 54 0 1 0 0 0 0 0999 V2000
4.3806 -1.3416 -0.1974 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9713 -1.3890 -0.7201 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9573 0.6753 0.0324 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0462 0.8380 0.0045 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3080 -3.6836 0.1225 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2527 -0.7411 -0.7756 N 0 0 1 0 0 0 0 0 0 0 0 0
1.5315 -1.1124 -0.1453 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4513 0.0859 -0.0323 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3893 0.4120 -0.2637 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4164 1.5044 0.1701 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8932 1.3741 0.1237 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2775 -1.7598 1.2194 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8162 0.4824 -0.1878 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8428 -0.0941 -0.0655 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4216 1.6860 0.2815 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1620 -0.9018 -2.2276 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2238 2.6609 0.6364 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7770 2.4631 0.2171 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6146 2.7543 0.6780 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6691 -0.5984 -0.5247 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3693 -2.9644 1.1184 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6947 1.0006 0.0385 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8208 1.8058 0.3656 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1622 2.2777 0.1759 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0375 -0.4441 -0.4252 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5984 0.7284 0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4787 -3.2444 2.3320 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1880 -0.6708 -0.4305 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6212 -1.8036 -1.5240 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9951 -1.8699 -0.7871 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8196 -1.0396 1.9087 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2163 -2.0921 1.6779 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4608 -1.9162 -2.5131 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8272 -0.1950 -2.7364 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8517 -0.7474 -2.6096 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3427 3.5183 0.9900 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4115 3.4819 0.3143 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0592 3.6772 1.0467 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2715 -1.5544 -0.8531 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2895 2.7210 0.7165 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8129 3.1452 0.2519 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1805 -2.4211 2.4864 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1633 -3.3647 3.2082 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0441 -4.1682 2.1811 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7433 -1.2171 0.3405 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7969 -0.6298 -1.3410 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4728 1.7080 0.0889 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7063 -2.8934 -1.4977 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5643 -1.3883 -1.8923 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8101 -1.5311 -2.2072 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 26 1 0 0 0 0
3 28 1 0 0 0 0
4 22 1 0 0 0 0
4 47 1 0 0 0 0
5 21 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 30 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 21 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 15 1 0 0 0 0
13 20 2 0 0 0 0
14 22 2 0 0 0 0
15 19 1 0 0 0 0
15 23 2 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
17 19 2 0 0 0 0
17 36 1 0 0 0 0
18 24 2 0 0 0 0
18 37 1 0 0 0 0
19 38 1 0 0 0 0
20 25 1 0 0 0 0
20 39 1 0 0 0 0
21 27 1 0 0 0 0
22 24 1 0 0 0 0
23 26 1 0 0 0 0
23 40 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
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-(2-hydroxy-1-methoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridin-13-yl)propan-2-one
4.2 InChl
InChI=1S/C23H21NO5/c1-12(25)8-17-21-14(6-7-18(26)23(21)27-3)15-5-4-13-9-19-20(29-11-28-19)10-16(13)22(15)24(17)2/h4-7,9-10,17,26H,8,11H2,1-3H3
4.3 InChlKey
UTNGZOZDCCIQFH-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=O)CC1C2=C(C=CC(=C2OC)O)C3=C(N1C)C4=CC5=C(C=C4C=C3)OCO5
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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 竹叶椒 |
Bambooleaf Pricklyash |
Zanthoxylum planispinum |
7. 相关靶点
8. 相关疾病
