3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 38 0 1 0 0 0 0 0999 V2000
-0.0339 1.3078 -0.1424 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1977 -1.9019 0.5664 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2587 1.4929 0.7244 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2654 1.7073 -0.4478 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4970 2.4613 0.5065 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0067 -0.6955 0.8878 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1780 -1.0752 0.0045 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2372 -1.3898 0.2605 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9923 0.8609 0.8507 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8014 0.2334 -0.2157 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4617 -0.4917 0.1451 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4229 -1.6965 -1.2108 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7394 -1.8629 -1.0741 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0876 0.9222 -0.2777 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1204 0.1733 -0.0465 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3937 -1.1910 0.3499 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1044 1.2834 -0.0236 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5877 -1.7536 0.5594 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6256 1.6158 -1.4169 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8913 -1.0361 1.9246 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5007 -2.2809 0.8448 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5917 1.2123 1.8116 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2041 -0.9144 -0.5430 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9489 -0.4476 1.1288 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1365 -1.9906 -2.0878 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3708 -2.3178 -1.8244 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5628 0.9345 -1.2392 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9431 1.0490 0.6402 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9216 1.4181 0.2081 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6598 -2.7878 0.8805 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5163 -1.2140 0.4114 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8156 1.9523 -2.0745 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3493 2.4370 -1.3693 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1146 0.7521 -1.8790 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1772 3.1555 0.5385 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 10 1 0 0 0 0
2 7 1 0 0 0 0
2 16 1 0 0 0 0
3 9 1 0 0 0 0
3 14 1 0 0 0 0
4 14 1 0 0 0 0
4 29 1 0 0 0 0
5 17 1 0 0 0 0
5 35 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 20 1 0 0 0 0
7 10 1 0 0 0 0
7 12 1 0 0 0 0
8 11 1 0 0 0 0
8 13 1 0 0 0 0
8 21 1 0 0 0 0
9 22 1 0 0 0 0
10 15 2 0 0 0 0
11 14 1 0 0 0 0
11 23 1 0 0 0 0
11 24 1 0 0 0 0
12 13 2 0 0 0 0
12 25 1 0 0 0 0
13 26 1 0 0 0 0
14 27 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
16 18 2 0 0 0 0
17 19 1 0 0 0 0
17 28 1 0 0 0 0
18 30 1 0 0 0 0
18 31 1 0 0 0 0
19 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
(1S,4S,6S,8S,14S)-11-[(1R)-1-hydroxyethyl]-12-methylidene-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradeca-2,10-dien-6-ol
4.2 InChl
InChI=1S/C14H16O5/c1-6(15)10-7(2)19-14-4-3-8-5-9(16)17-13(11(8)14)18-12(10)14/h3-4,6,8-9,11,13,15-16H,2,5H2,1H3/t6-,8-,9+,11-,13-,14+/m1/s1
4.3 InChlKey
SVLXQBARLAHHMN-FYDHKYMFSA-N
4.4 Canonical SMILES
C[C@H](C1=C2[C@@]3(C=C[C@H]4[C@@H]3[C@@H](O2)O[C@@H](C4)O)OC1=C)O
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
7. 相关靶点
8. 相关疾病
