3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 39 0 1 0 0 0 0 0999 V2000
2.6710 -1.1180 1.1619 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9200 -0.6921 0.9795 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2730 -0.8144 1.3202 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4473 -0.5521 0.6463 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7679 0.9058 0.3136 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9786 -1.3939 -0.5436 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5273 -1.2481 -0.8597 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0189 1.4819 -0.8914 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1415 0.1476 -0.8121 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2519 0.8450 0.1559 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4650 1.3114 -0.8087 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6489 0.1800 -0.7124 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8124 -1.9232 -2.2085 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7566 -0.3846 0.7928 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1057 0.0836 0.7329 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0788 1.6915 -0.4638 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6199 0.1151 0.8488 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2973 1.3644 0.3482 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7092 -0.6071 1.4555 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5529 1.5163 1.2019 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1791 -2.4526 -0.3258 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5914 -1.1787 -1.4287 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0395 -1.8404 -0.0886 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3797 1.0612 -1.8386 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2301 2.5576 -0.9591 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0299 2.2405 -0.7518 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0227 1.1094 -1.1613 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1076 -0.6176 -1.3059 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3850 -2.9319 -2.2343 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8839 -2.0272 -2.4027 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3744 -1.3527 -3.0354 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7056 0.9059 1.3378 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7586 -0.8495 1.1918 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7055 2.5927 -0.9379 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1481 1.5143 -0.5129 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3557 1.3452 -0.7423 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3100 1.4174 0.7582 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7478 2.2479 0.6834 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 14 1 0 0 0 0
2 14 2 0 0 0 0
3 17 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 19 1 0 0 0 0
5 8 1 0 0 0 0
5 10 1 0 0 0 0
5 20 1 0 0 0 0
6 7 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
7 23 1 0 0 0 0
8 11 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 11 2 0 0 0 0
9 12 1 0 0 0 0
10 14 1 0 0 0 0
10 16 2 0 0 0 0
11 26 1 0 0 0 0
12 15 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
15 17 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
17 18 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
4. 国际命名与标识
4.1 IUPAC Name
(3aR,7S,8aR)-7-methyl-3-methylidene-6-(3-oxobutyl)-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one
4.2 InChl
InChI=1S/C15H20O3/c1-9-8-14-13(11(3)15(17)18-14)7-6-12(9)5-4-10(2)16/h6,9,13-14H,3-5,7-8H2,1-2H3/t9-,13+,14+/m0/s1
4.3 InChlKey
AVFIYMSJDDGDBQ-CUOATXAZSA-N
4.4 Canonical SMILES
CC1CC2C(CC=C1CCC(=O)C)C(=C)C(=O)O2
4.5 lsomeric SMILES
C[C@H]1C[C@@H]2[C@H](CC=C1CCC(=O)C)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
