3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 42 0 1 0 0 0 0 0999 V2000
-3.0075 0.6070 -0.0087 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6525 2.8081 0.0211 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0509 -2.3100 1.1623 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7440 0.8958 -0.4926 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6830 0.6396 -0.0400 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7544 -0.0892 0.0710 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3018 2.2217 -0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6114 1.7326 -0.6065 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8464 -1.3841 -0.7173 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7323 0.5696 1.4868 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7785 1.9558 -0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1002 1.5710 -0.2687 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5955 -2.4708 0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6602 0.2539 -0.7291 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7574 -3.7826 -0.6922 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3046 -0.6800 -0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6110 -0.5897 1.4637 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7862 -1.9488 -0.6576 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7945 0.8797 -1.5910 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0022 -0.3330 -0.4331 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6213 -0.2976 1.1338 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0746 3.0245 -0.7186 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0195 2.5234 0.9975 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3023 2.7203 -0.2426 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5017 1.7594 -1.6991 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8451 -1.7787 -0.9202 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3675 -1.2189 -1.6672 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3995 1.4800 1.9888 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1878 -0.2848 1.8950 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7622 0.4068 1.8206 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2550 1.7466 0.7980 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6551 2.3662 -0.7825 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5185 0.0613 -1.7924 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7733 -4.2017 -0.9158 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3060 -4.4869 -0.0607 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3196 -3.6248 -1.6159 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3292 0.3634 1.9145 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6861 -0.7161 1.6309 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0838 -1.3815 2.0062 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3255 -2.8192 -0.1789 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5415 -1.9893 -1.7242 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8738 -2.0347 -0.5634 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 11 1 0 0 0 0
2 11 2 0 0 0 0
3 13 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 7 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 9 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
7 23 1 0 0 0 0
8 12 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 13 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
12 14 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 15 1 0 0 0 0
14 16 2 0 0 0 0
14 33 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4S,5S)-4-(6-methylhept-5-en-2-yl)-5-(2-oxopropyl)oxolan-2-one
4.2 InChl
InChI=1S/C15H24O3/c1-10(2)6-5-7-11(3)13-9-15(17)18-14(13)8-12(4)16/h6,11,13-14H,5,7-9H2,1-4H3/t11?,13-,14-/m0/s1
4.3 InChlKey
VHMXPSJCPAORRU-VNXPTHQBSA-N
4.4 Canonical SMILES
CC(CCC=C(C)C)C1CC(=O)OC1CC(=O)C
4.5 lsomeric SMILES
CC(CCC=C(C)C)[C@@H]1CC(=O)O[C@H]1CC(=O)C
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
