3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 52 0 1 0 0 0 0 0999 V2000
3.7873 -1.6591 0.3969 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5243 1.1857 -1.1812 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2220 -3.2623 -1.4801 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8359 0.6958 -0.4277 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6887 3.0233 -0.4364 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1994 0.3756 -0.9835 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4170 0.8631 1.2518 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5168 -1.6616 -0.2911 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5836 -0.5596 0.2277 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2924 -1.3479 0.6136 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8396 -2.9959 -0.2276 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2835 0.5213 -0.8332 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8366 -1.4848 -1.0181 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7903 -2.7896 0.8572 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3670 1.6894 -0.4504 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5061 -0.7320 1.7416 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9033 1.4278 0.3663 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7070 0.7660 1.7365 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3652 2.6503 0.1141 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6747 2.3528 -0.4954 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0681 -1.4539 2.7279 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2292 3.6315 1.0097 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9507 -0.2767 -0.7531 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0513 0.4907 0.1461 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2974 0.2836 -2.0937 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0650 -1.7333 -0.5179 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0445 -0.1070 1.1157 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3661 -1.3935 -0.2655 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5182 -3.8211 0.0122 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9102 0.0441 -1.7481 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2058 -2.3125 -1.6125 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1526 -0.5202 -1.3835 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2606 -2.8734 1.8451 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0260 -3.5158 0.7842 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0361 2.1338 -1.4030 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3599 2.4121 0.5453 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5163 1.0460 2.4197 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1790 1.2062 2.2129 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7143 -4.0861 -1.3852 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9852 -2.5330 2.7813 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6424 -0.9778 3.5166 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2687 3.8552 1.4600 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0709 4.2425 1.3189 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8202 1.1978 -2.4240 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5593 -0.3950 -2.8959 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1007 -2.2243 -0.6865 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3723 -1.9366 0.5134 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7989 -2.2043 -1.1811 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 13 1 0 0 0 0
2 12 1 0 0 0 0
2 20 1 0 0 0 0
3 11 1 0 0 0 0
3 39 1 0 0 0 0
4 17 1 0 0 0 0
4 24 1 0 0 0 0
5 20 2 0 0 0 0
6 23 1 0 0 0 0
6 25 1 0 0 0 0
7 24 2 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 13 1 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 27 1 0 0 0 0
10 14 1 0 0 0 0
10 16 1 0 0 0 0
10 28 1 0 0 0 0
11 14 1 0 0 0 0
11 29 1 0 0 0 0
12 15 1 0 0 0 0
12 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 17 1 0 0 0 0
15 19 1 0 0 0 0
15 35 1 0 0 0 0
16 18 1 0 0 0 0
16 21 2 0 0 0 0
17 18 1 0 0 0 0
17 36 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
19 20 1 0 0 0 0
19 22 2 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
22 42 1 0 0 0 0
22 43 1 0 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
23 26 1 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
26 46 1 0 0 0 0
26 47 1 0 0 0 0
26 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(3aR,4S,6aR,8R,9S,9aR,9bR)-8-hydroxy-3,6-dimethylidene-2-oxospiro[3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-9,2'-oxirane]-4-yl] (2S)-2-methyloxirane-2-carboxylate
4.2 InChl
InChI=1S/C19H22O7/c1-8-4-11(25-17(22)18(3)6-23-18)13-9(2)16(21)26-15(13)14-10(8)5-12(20)19(14)7-24-19/h10-15,20H,1-2,4-7H2,3H3/t10-,11-,12+,13+,14+,15+,18-,19-/m0/s1
4.3 InChlKey
HQZJODBJOBTCPI-VHCPEVEQSA-N
4.4 Canonical SMILES
CC1(CO1)C(=O)OC2CC(=C)C3CC(C4(C3C5C2C(=C)C(=O)O5)CO4)O
4.5 lsomeric SMILES
C[C@]1(CO1)C(=O)O[C@H]2CC(=C)[C@@H]3C[C@H]([C@]4([C@H]3[C@H]5[C@@H]2C(=C)C(=O)O5)CO4)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 |
| 顶羽菊 |
Creeping Acroptilon |
Acroptilon repens |
| 龙眼叶 |
Longan Leaf |
Euphoria longan [Syn. Dimocarpus longan] |
7. 相关靶点
8. 相关疾病
