3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 42 0 1 0 0 0 0 0999 V2000
2.5397 1.4319 0.2217 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5700 -2.8659 -0.8696 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6632 0.5732 0.3604 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8635 -1.0771 -0.4863 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3553 -0.5590 -0.0540 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8159 -0.8214 -0.4196 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2974 0.9511 -0.3017 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3298 -1.3723 -0.8634 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8091 -1.9992 -0.0208 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4779 0.4370 0.1003 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1379 1.5493 0.4253 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3750 -2.0753 0.2310 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7790 -1.0367 0.6578 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7275 -0.2427 -0.2261 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9406 2.1280 -0.1352 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2515 1.1337 0.2629 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2122 2.1968 0.6767 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0380 2.5980 -1.5585 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8008 -0.9496 1.9993 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2352 -0.7701 1.0190 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9566 -0.8538 -1.5067 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2830 1.1756 -1.3734 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8454 -2.1968 -1.3740 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0951 -0.7722 -1.6775 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3494 -2.6494 0.7348 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0972 1.3021 1.4856 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4288 -2.2096 -0.0356 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8281 -2.9661 -0.0930 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3220 -2.0185 1.3239 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2444 -0.0893 -1.1962 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9643 0.9912 1.0862 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8625 1.5559 -0.5479 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9942 2.0709 1.7449 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6548 3.1970 0.5925 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9650 -3.5424 -1.2186 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6617 1.9281 -2.1564 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0629 2.6821 -2.0449 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4854 3.5976 -1.5889 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1241 -1.5346 2.6136 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4958 -0.3023 2.5215 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4198 -0.6207 -1.1405 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 10 1 0 0 0 0
2 9 1 0 0 0 0
2 35 1 0 0 0 0
3 10 2 0 0 0 0
4 14 1 0 0 0 0
4 41 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 20 1 0 0 0 0
6 10 1 0 0 0 0
6 12 1 0 0 0 0
6 21 1 0 0 0 0
7 11 1 0 0 0 0
7 22 1 0 0 0 0
8 9 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 25 1 0 0 0 0
11 15 2 0 0 0 0
11 26 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 14 1 0 0 0 0
13 19 2 0 0 0 0
14 16 1 0 0 0 0
14 30 1 0 0 0 0
15 17 1 0 0 0 0
15 18 1 0 0 0 0
16 17 1 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(10E,11aS)-5,7-dihydroxy-3,10-dimethyl-6-methylidene-3,3a,4,5,7,8,9,11a-octahydrocyclodeca[b]furan-2-one
4.2 InChl
InChI=1S/C15H22O4/c1-8-4-5-12(16)10(3)13(17)7-11-9(2)15(18)19-14(11)6-8/h6,9,11-14,16-17H,3-5,7H2,1-2H3/b8-6+/t9?,11?,12?,13?,14-/m1/s1
4.3 InChlKey
FVOPNOOQXZXYRT-XPXZKJPRSA-N
4.4 Canonical SMILES
CC1C2CC(C(=C)C(CC/C(=C/[C@H]2OC1=O)/C)O)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
