3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 33 0 1 0 0 0 0 0999 V2000
1.4970 -0.1431 -0.1053 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9101 -1.3308 0.7659 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2898 1.7746 0.3257 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2966 -0.4797 -0.3607 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3726 -0.5635 -0.1275 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1795 0.3840 0.0307 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6988 0.1867 0.0117 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8388 -0.3426 -0.0756 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8903 -0.7618 -0.1176 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3517 0.5763 0.0870 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9055 -0.3221 -0.2471 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.2106 -0.0152 -0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7157 0.6017 -0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2241 0.4354 -0.1620 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3252 -1.0526 -1.1079 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3151 -1.3527 0.6319 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2409 0.8909 1.0021 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2304 1.1695 -0.7338 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7615 0.9648 -0.7587 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7368 0.6916 0.9847 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7651 -0.8228 -1.0582 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7768 -1.1140 0.7003 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8489 -1.2828 -1.0812 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8447 -1.5261 0.6669 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8132 -0.8473 -1.2036 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7075 1.4004 -0.7634 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7729 1.0443 0.9894 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3017 0.7343 -0.8052 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2981 0.4930 0.9530 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0489 -0.7127 -0.1067 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2809 1.2138 -0.9293 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3567 0.8899 0.8255 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9835 -0.8894 1.6293 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1216 0.0318 -0.3026 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 13 1 0 0 0 0
2 11 1 0 0 0 0
2 33 1 0 0 0 0
3 10 2 0 0 0 0
4 14 1 0 0 0 0
4 34 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 15 1 0 0 0 0
5 16 1 0 0 0 0
6 8 1 0 0 0 0
6 17 1 0 0 0 0
6 18 1 0 0 0 0
7 9 1 0 0 0 0
7 19 1 0 0 0 0
7 20 1 0 0 0 0
8 10 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 12 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
11 25 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 26 1 0 0 0 0
13 27 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2,3-dihydroxypropyl heptanoate
4.2 InChl
InChI=1S/C10H20O4/c1-2-3-4-5-6-10(13)14-8-9(12)7-11/h9,11-12H,2-8H2,1H3
4.3 InChlKey
BVIQZSQUDHUPDC-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCC(=O)OCC(CO)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
