3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 38 0 1 0 0 0 0 0999 V2000
1.3015 1.2841 -0.2300 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4918 1.2272 0.1739 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1931 2.4070 0.4670 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3872 2.4462 -0.2905 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2778 -0.7261 -0.5654 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1048 -0.0711 -0.5663 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8275 -0.8008 0.5372 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0937 -2.2187 -0.2605 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5963 -2.2345 0.1344 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1297 -0.0409 0.5725 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2204 -0.1457 0.4987 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9503 -0.5886 -1.9360 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5896 1.3613 0.2798 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5686 -0.7662 0.5218 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1867 -0.4604 -0.4324 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5141 0.1256 0.2345 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8343 1.4004 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7785 -2.1989 0.8581 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5715 -0.2364 -1.5492 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3430 -0.6292 1.5103 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0789 -2.8843 -1.1128 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4279 -2.6301 0.6008 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8036 -2.9404 0.9440 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2045 -2.5196 -0.7313 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5423 -0.0618 1.5870 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7831 -0.1693 1.5023 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3026 -0.9974 -2.7217 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1372 0.4566 -2.2043 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8920 -1.1423 -2.0049 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8381 -0.3769 -1.4665 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5018 -1.4938 -0.2577 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0703 0.1810 -0.3424 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5785 -0.0251 0.1821 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4924 -2.8562 0.0331 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8400 -2.3934 1.0527 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2422 -2.4731 1.7716 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 11 1 0 0 0 0
2 17 1 0 0 0 0
3 13 2 0 0 0 0
4 17 2 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
6 7 1 0 0 0 0
6 19 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 20 1 0 0 0 0
8 9 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 13 1 0 0 0 0
10 15 1 0 0 0 0
10 25 1 0 0 0 0
11 14 1 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
14 16 2 0 0 0 0
14 18 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
16 17 1 0 0 0 0
16 33 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3R,3aS,6R,6aS)-3,6-dimethyl-6-[(2S)-3-methyl-5-oxo-2H-furan-2-yl]-3a,4,5,6a-tetrahydro-3H-cyclopenta[b]furan-2-one
4.2 InChl
InChI=1S/C14H18O4/c1-7-6-10(15)17-11(7)14(3)5-4-9-8(2)13(16)18-12(9)14/h6,8-9,11-12H,4-5H2,1-3H3/t8-,9+,11+,12+,14+/m1/s1
4.3 InChlKey
LNVSVBLRJGNIGP-NOYZYQNRSA-N
4.4 Canonical SMILES
C[C@@H]1[C@@H]2CC[C@@]([C@H]2OC1=O)(C)[C@@H]3C(=CC(=O)O3)C
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
