3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 50 0 1 0 0 0 0 0999 V2000
-0.3281 -2.9849 0.3594 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6484 -3.5916 0.3312 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6521 1.2717 0.1682 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1220 -1.3521 -0.5671 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4868 2.8049 0.0441 N 0 0 2 0 0 0 0 0 0 0 0 0
-1.3633 1.8781 -0.2501 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7436 0.3997 -0.0911 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1419 2.1667 0.6530 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1100 0.0174 -0.1059 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7093 -0.5719 0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6827 2.3967 -0.7092 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1937 1.0566 -0.1909 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9935 1.2149 0.3482 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7039 -0.1292 0.0242 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1265 -1.8939 0.1661 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4681 -1.3277 0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4586 -2.2531 0.1660 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1619 4.1951 -0.2942 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3195 1.6707 0.4112 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7862 -0.9657 -0.2990 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3719 0.8124 0.1121 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1046 -0.5016 -0.2525 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2912 -4.0491 0.4460 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3358 1.1378 1.4131 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5249 -1.4020 -1.9341 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0667 2.0019 -1.3033 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4040 2.0667 1.7147 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2152 3.1898 0.4942 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4660 2.3359 -1.7846 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4887 3.1306 -0.5841 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9950 0.7058 -0.8523 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6221 1.1880 0.8111 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5090 -1.6337 0.0435 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8471 4.3040 -1.3382 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3764 4.5929 0.3545 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0302 4.8444 -0.1307 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5282 2.7026 0.6842 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6259 -1.9944 -0.6099 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1701 -4.5549 1.4107 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0926 -4.7699 -0.3554 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3438 1.5450 1.2958 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4148 0.0839 1.6978 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8191 1.7014 2.1965 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3461 -2.1184 -2.0233 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8783 -0.4214 -2.2680 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6968 -1.7385 -2.5660 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 23 1 0 0 0 0
2 17 1 0 0 0 0
2 23 1 0 0 0 0
3 21 1 0 0 0 0
3 24 1 0 0 0 0
4 22 1 0 0 0 0
4 25 1 0 0 0 0
5 6 1 0 0 0 0
5 11 1 0 0 0 0
5 18 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 26 1 0 0 0 0
7 9 1 0 0 0 0
7 10 2 0 0 0 0
8 13 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 12 1 0 0 0 0
9 16 2 0 0 0 0
10 14 1 0 0 0 0
10 15 1 0 0 0 0
11 12 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 14 1 0 0 0 0
13 19 2 0 0 0 0
14 20 2 0 0 0 0
15 17 2 0 0 0 0
16 17 1 0 0 0 0
16 33 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
19 21 1 0 0 0 0
19 37 1 0 0 0 0
20 22 1 0 0 0 0
20 38 1 0 0 0 0
21 22 2 0 0 0 0
23 39 1 0 0 0 0
23 40 1 0 0 0 0
24 41 1 0 0 0 0
24 42 1 0 0 0 0
24 43 1 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
25 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(12S)-16,17-dimethoxy-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaene
4.2 InChl
InChI=1S/C20H21NO4/c1-21-5-4-11-7-17-20(25-10-24-17)19-13-9-16(23-3)15(22-2)8-12(13)6-14(21)18(11)19/h7-9,14H,4-6,10H2,1-3H3/t14-/m0/s1
4.3 InChlKey
YJWBWQWUHVXPNC-AWEZNQCLSA-N
4.4 Canonical SMILES
CN1CCC2=CC3=C(C4=C2C1CC5=CC(=C(C=C54)OC)OC)OCO3
4.5 lsomeric SMILES
CN1CCC2=CC3=C(C4=C2[C@@H]1CC5=CC(=C(C=C54)OC)OC)OCO3
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 |
| 地不容 |
Delavay Stephania |
Stephania delavayi [Syn. Stephania epigaea ] |
| 药用黑面神也 |
Medicinal Breynia Leaf |
Breynia officinalis |
7. 相关靶点
8. 相关疾病
