3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 44 0 1 0 0 0 0 0999 V2000
-0.3011 2.7563 -0.3799 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6356 3.2861 -0.2221 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2505 1.2429 0.2773 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8134 -1.3775 -0.4452 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2260 -3.0857 -0.0249 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1514 -2.1215 0.2561 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5832 -0.6672 0.1243 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0312 -2.4069 -0.6837 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5842 0.3311 -0.0399 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9610 -0.3367 0.2150 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0017 -1.4209 0.3442 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1513 -1.4208 -0.4388 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4108 -2.7639 0.7698 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8401 -0.0773 -0.1176 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0514 1.6384 -0.1526 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3677 0.9958 0.1082 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3943 1.9532 -0.0766 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4838 -1.8425 -0.5626 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9148 0.7922 0.1351 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2411 0.3615 0.0269 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5255 -0.9513 -0.3301 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3019 3.7887 -0.4046 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7186 1.3259 1.6215 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8206 -2.2637 1.2957 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2701 -2.3287 -1.7371 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3905 -3.4306 -0.5169 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7629 -1.1208 1.0742 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4963 -1.5328 -0.6291 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9042 -4.0250 0.2075 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1589 -2.7541 1.8380 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1647 -3.5467 0.6304 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4167 1.2691 0.1521 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7069 -2.8721 -0.8328 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7440 1.8213 0.4384 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2491 4.3060 -1.3693 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0841 4.5094 0.3920 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4048 -0.6221 -0.2845 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0850 0.3538 1.9666 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9216 1.6821 2.2820 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5446 2.0418 1.6530 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 22 1 0 0 0 0
2 17 1 0 0 0 0
2 22 1 0 0 0 0
3 20 1 0 0 0 0
3 23 1 0 0 0 0
4 21 1 0 0 0 0
4 37 1 0 0 0 0
5 6 1 0 0 0 0
5 13 1 0 0 0 0
5 29 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 24 1 0 0 0 0
7 9 2 0 0 0 0
7 10 1 0 0 0 0
8 12 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 14 1 0 0 0 0
9 15 1 0 0 0 0
10 11 1 0 0 0 0
10 16 2 0 0 0 0
11 13 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 14 1 0 0 0 0
12 18 2 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 19 2 0 0 0 0
15 17 2 0 0 0 0
16 17 1 0 0 0 0
16 32 1 0 0 0 0
18 21 1 0 0 0 0
18 33 1 0 0 0 0
19 20 1 0 0 0 0
19 34 1 0 0 0 0
20 21 2 0 0 0 0
22 35 1 0 0 0 0
22 36 1 0 0 0 0
23 38 1 0 0 0 0
23 39 1 0 0 0 0
23 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(12S)-17-methoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaen-16-ol
4.2 InChl
InChI=1S/C18H17NO4/c1-21-14-7-11-10(5-13(14)20)4-12-16-9(2-3-19-12)6-15-18(17(11)16)23-8-22-15/h5-7,12,19-20H,2-4,8H2,1H3/t12-/m0/s1
4.3 InChlKey
VYJUHRAQPIBWNV-LBPRGKRZSA-N
4.4 Canonical SMILES
COC1=C(C=C2CC3C4=C(C2=C1)C5=C(C=C4CCN3)OCO5)O
4.5 lsomeric SMILES
COC1=C(C=C2C[C@H]3C4=C(C2=C1)C5=C(C=C4CCN3)OCO5)O
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 |
| 拉直木姜子 |
Waxy Litse |
Litsea sebifera |
| 无叶藤 |
Filiform Cassytha |
Cassytha filiformis |
| 月桂子 |
Grecian Laurel Fruit |
Laurus nobilis |
7. 相关靶点
8. 相关疾病
