3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 40 0 1 0 0 0 0 0999 V2000
-2.0401 1.6843 0.0596 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9115 -2.0503 1.3651 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4768 0.4430 -1.2978 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3113 1.5820 -0.2638 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4105 -0.5391 -0.5151 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9908 0.7222 0.2693 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8477 -1.9109 -0.0506 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5666 -2.3069 -0.5584 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9019 -0.3773 -0.4086 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2802 1.3159 -0.2580 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7553 -1.5374 -0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3753 1.6767 0.4410 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2173 1.0513 -0.1982 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6958 1.7665 -0.3055 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4027 0.3850 -0.3626 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4387 -0.6908 -0.8144 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8860 -1.2801 -0.4570 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0738 -1.7676 1.4386 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4519 1.8337 1.9307 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1758 -0.4214 -1.5832 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9378 0.5224 1.3445 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5061 -2.6890 -0.4559 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5555 -2.2590 -1.6554 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7340 -3.3654 -0.3152 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3655 1.2903 -1.3450 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5392 2.1432 -1.3260 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3568 2.5052 0.1648 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8411 0.1581 0.6127 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1451 -0.6251 -1.8620 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6387 -2.9571 1.5858 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6852 -2.3339 -0.6101 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9277 -0.9947 -0.3514 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3809 -1.2221 2.0840 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0912 -1.4698 1.7036 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9994 -2.8343 1.6771 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1273 1.0930 2.3678 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4802 1.7392 2.4214 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8365 2.8295 2.1765 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0669 1.1644 -1.0204 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 13 1 0 0 0 0
2 7 1 0 0 0 0
2 30 1 0 0 0 0
3 15 1 0 0 0 0
3 39 1 0 0 0 0
4 13 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 20 1 0 0 0 0
6 10 1 0 0 0 0
6 21 1 0 0 0 0
7 8 1 0 0 0 0
7 22 1 0 0 0 0
8 11 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 13 1 0 0 0 0
9 17 2 0 0 0 0
10 12 2 0 0 0 0
10 25 1 0 0 0 0
11 16 2 0 0 0 0
11 18 1 0 0 0 0
12 14 1 0 0 0 0
12 19 1 0 0 0 0
14 15 1 0 0 0 0
14 26 1 0 0 0 0
14 27 1 0 0 0 0
15 16 1 0 0 0 0
15 28 1 0 0 0 0
16 29 1 0 0 0 0
17 31 1 0 0 0 0
17 32 1 0 0 0 0
18 33 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3aR,4R,6E,8S,10E,11aR)-4,8-dihydroxy-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one
4.2 InChl
InChI=1S/C15H20O4/c1-8-4-11(16)5-9(2)7-13-14(12(17)6-8)10(3)15(18)19-13/h4,7,11-14,16-17H,3,5-6H2,1-2H3/b8-4+,9-7+/t11-,12-,13-,14-/m1/s1
4.3 InChlKey
FGJATCOCAOQTBA-VQWQNFJWSA-N
4.4 Canonical SMILES
CC1=CC2C(C(CC(=CC(C1)O)C)O)C(=C)C(=O)O2
4.5 lsomeric SMILES
C/C/1=C\[C@@H]2[C@@H]([C@@H](C/C(=C/[C@H](C1)O)/C)O)C(=C)C(=O)O2
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
