3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 39 0 1 0 0 0 0 0999 V2000
-2.6435 0.1616 -0.1212 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4316 -1.7559 0.3086 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0526 1.3520 0.7568 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4435 0.5006 -0.3598 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5436 -0.3071 0.0486 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2427 0.4904 -0.0727 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8015 0.5521 -0.1099 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0197 -0.4199 0.0812 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1020 -0.2489 -0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2954 0.3404 -0.0648 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3237 0.6663 -0.1061 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6191 -0.1187 0.0268 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5004 -0.5575 0.0679 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8622 -0.5822 -0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0522 0.3419 -0.2546 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.3709 -0.4148 -0.1636 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5723 -0.8069 1.0249 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5546 -1.0977 -0.7120 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2090 0.9896 -1.0484 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2179 1.2737 0.6941 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7661 1.0668 -1.0781 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7971 1.3311 0.6626 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0636 -1.2192 -0.6696 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0521 -0.9116 1.0618 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1344 -0.9949 -0.8173 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1239 -0.7956 0.9365 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3346 0.8177 -1.0506 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3616 1.1150 0.7072 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2825 1.4245 0.6845 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3197 1.1968 -1.0653 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7073 -0.8669 -0.7674 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6687 -0.6337 0.9915 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4792 0.5545 -0.0434 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8572 -1.3820 -0.7725 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9161 -1.0235 0.9799 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9630 0.8656 -1.2123 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4309 -1.1943 -0.9294 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5001 -0.8677 0.8250 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1231 0.9120 1.6212 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2686 -0.0103 -0.2980 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 14 1 0 0 0 0
2 13 2 0 0 0 0
3 15 1 0 0 0 0
3 39 1 0 0 0 0
4 16 1 0 0 0 0
4 40 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 17 1 0 0 0 0
5 18 1 0 0 0 0
6 8 1 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
7 9 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 10 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 11 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 13 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 12 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
14 15 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 16 1 0 0 0 0
15 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2,3-dihydroxypropyl nonanoate
4.2 InChl
InChI=1S/C12H24O4/c1-2-3-4-5-6-7-8-12(15)16-10-11(14)9-13/h11,13-14H,2-10H2,1H3
4.3 InChlKey
BYPJBHDBVGRMOF-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCCCC(=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
