3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 37 0 1 0 0 0 0 0999 V2000
-1.7268 -1.1169 -0.2529 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8194 0.0465 -1.0487 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0085 -1.1480 -0.5841 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1447 -3.2818 1.5636 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7280 -0.0790 -0.2731 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4214 1.0796 0.4362 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5794 -0.5041 0.4171 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7454 2.4325 0.2471 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7042 0.4679 0.0996 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5885 2.5219 0.9959 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1301 -1.8321 -0.0528 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7444 1.7941 0.3365 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7928 0.8939 -0.1199 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7670 -0.3399 -0.5759 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3439 -1.7461 -0.6063 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9689 -0.5555 -0.3627 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4162 -3.1205 0.1811 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9001 2.7080 0.0162 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7459 1.7795 -0.4170 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5314 0.1516 -1.3316 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4937 0.8663 1.5130 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4404 -0.5660 1.5044 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4007 3.2167 0.6471 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6041 2.6562 -0.8180 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4789 2.1687 2.0294 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8371 3.5883 1.0800 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9495 -2.5498 -0.9913 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0333 -3.9692 -0.1355 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5178 -3.1768 -0.3823 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6049 3.4241 -0.7580 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7998 2.2005 -0.3280 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1905 3.2699 0.9112 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6005 2.8402 -0.2463 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6977 1.4715 -0.8370 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3146 -4.1325 1.6683 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 16 1 0 0 0 0
2 14 2 0 0 0 0
3 16 2 0 0 0 0
4 17 1 0 0 0 0
4 35 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 20 1 0 0 0 0
6 8 1 0 0 0 0
6 13 1 0 0 0 0
6 21 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 22 1 0 0 0 0
8 10 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 12 2 0 0 0 0
9 14 1 0 0 0 0
10 12 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 15 2 0 0 0 0
11 17 1 0 0 0 0
12 18 1 0 0 0 0
13 16 1 0 0 0 0
13 19 2 0 0 0 0
14 15 1 0 0 0 0
15 27 1 0 0 0 0
17 28 1 0 0 0 0
17 29 1 0 0 0 0
18 30 1 0 0 0 0
18 31 1 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
4. 国际命名与标识
4.1 IUPAC Name
(3aS,9aS,9bS)-9-(hydroxymethyl)-6-methyl-3-methylidene-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-2,7-dione
4.2 InChl
InChI=1S/C15H16O4/c1-7-3-4-10-8(2)15(18)19-14(10)13-9(6-16)5-11(17)12(7)13/h5,10,13-14,16H,2-4,6H2,1H3/t10-,13-,14-/m0/s1
4.3 InChlKey
NIYXMGSLECQTQT-BPNCWPANSA-N
4.4 Canonical SMILES
CC1=C2C(C3C(CC1)C(=C)C(=O)O3)C(=CC2=O)CO
4.5 lsomeric SMILES
CC1=C2[C@@H]([C@@H]3[C@@H](CC1)C(=C)C(=O)O3)C(=CC2=O)CO
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 |
| 海南粗榧 |
Hainan Plumyew |
Cephalotaxus hainanensis [Syn. Cephalotaxus mannii |
| 菊苣 |
Chicory Herb |
Herba Cichorii |
| 日本粗榧 |
Japanese Plumyew |
Cephalotaxus harringtonia |
| 三尖杉 |
Fortune Plumyew |
Cephalotaxus fortunei |
| 野莴苣 |
Prickly Lettuce |
Lactuca serriola |
| 中国粗榧职业 |
Chinese Plumyew Branch-leaf |
Cephalotaxus sinensis [Syn. Cephalotaxus harringto |
7. 相关靶点
8. 相关疾病
