3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 36 0 1 0 0 0 0 0999 V2000
-2.0565 0.1099 -0.1833 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3916 1.4220 0.7212 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8998 -1.8284 0.2915 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8481 0.6071 -0.2741 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8196 0.4281 -0.0948 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1265 -0.3458 0.0903 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6048 -0.4975 0.0245 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3419 0.5706 -0.0614 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2840 0.2430 -0.1840 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6480 -0.2085 0.0904 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9300 -0.6407 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8587 0.6926 -0.0933 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4613 0.3690 -0.2430 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2956 -0.5854 -0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8006 -0.3360 -0.0732 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7514 1.2234 0.6571 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8140 0.9112 -1.0794 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1400 -0.8147 1.0817 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1819 -1.1531 -0.6502 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6846 -1.3088 -0.7100 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6056 -0.9724 1.0138 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3160 1.0533 -1.0460 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2985 1.3679 0.6904 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2535 0.6570 -1.1982 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2113 1.0661 0.5362 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6910 -0.6733 1.0822 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6881 -1.0170 -0.6489 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8661 1.4958 0.6504 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8628 1.1462 -1.0895 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7816 0.1154 0.0208 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3884 0.8464 -1.2258 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3441 -1.4172 -0.7227 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3286 -0.9798 1.0128 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9140 -1.1459 -0.8005 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9099 -0.7401 0.9388 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4463 1.0232 1.6065 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6872 0.1288 -0.1612 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 14 1 0 0 0 0
2 13 1 0 0 0 0
2 36 1 0 0 0 0
3 11 2 0 0 0 0
4 15 1 0 0 0 0
4 37 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 16 1 0 0 0 0
5 17 1 0 0 0 0
6 8 1 0 0 0 0
6 18 1 0 0 0 0
6 19 1 0 0 0 0
7 9 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
8 10 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 11 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 12 1 0 0 0 0
10 26 1 0 0 0 0
10 27 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 14 1 0 0 0 0
13 15 1 0 0 0 0
13 31 1 0 0 0 0
14 32 1 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
4. 国际命名与标识
4.1 IUPAC Name
2,3-dihydroxypropyl octanoate
4.2 InChl
InChI=1S/C11H22O4/c1-2-3-4-5-6-7-11(14)15-9-10(13)8-12/h10,12-13H,2-9H2,1H3
4.3 InChlKey
GHBFNMLVSPCDGN-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCCC(=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
