3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 47 0 1 0 0 0 0 0999 V2000
-0.3854 -1.4699 -0.3703 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7692 -0.0993 -1.0268 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4912 -4.0227 -0.2764 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6499 -0.8206 1.5860 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0754 0.4949 0.7791 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1354 -0.4460 0.2444 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3445 -0.2696 -0.6793 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8770 2.6158 -0.9817 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1192 2.6324 0.3494 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8738 -0.8544 -0.5160 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5980 -1.7090 0.3480 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3297 2.1680 -0.8217 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5968 0.1054 0.1137 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3188 3.1161 0.1616 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7770 -1.4609 -0.5859 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6668 -1.0245 0.3799 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5741 -3.1487 0.8444 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4642 0.7770 -0.2424 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8109 0.2383 -0.7917 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0636 3.1778 1.4857 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3609 -1.2043 1.0049 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9490 0.4905 0.7848 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1296 0.5084 -1.4218 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5224 -1.2019 -1.2289 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8683 3.6213 -1.4194 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3563 1.9588 -1.6888 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1054 1.6302 0.7921 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6391 3.2904 1.0563 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0525 -1.8067 -1.0284 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6323 -0.0905 -1.2637 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6799 -1.0211 1.1984 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8462 2.1864 -1.7879 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8613 2.8618 -0.1600 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7994 -0.6582 0.8737 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4334 1.0526 0.6408 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3211 4.1118 -0.2970 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8512 2.4432 -0.5206 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6823 -2.0641 -1.4957 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7334 -1.7263 -0.1201 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4818 -3.3854 1.4083 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7006 -3.3345 1.4771 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0211 -0.7042 -1.3073 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6538 1.0155 -1.5464 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6940 0.5085 -0.2044 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5780 3.8739 2.1770 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1017 2.1924 1.9606 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0917 3.5178 1.3267 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4805 -4.9308 0.0712 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 16 1 0 0 0 0
2 15 1 0 0 0 0
2 18 1 0 0 0 0
3 17 1 0 0 0 0
3 48 1 0 0 0 0
4 16 2 0 0 0 0
5 18 2 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 13 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 9 1 0 0 0 0
8 12 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 14 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 16 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 15 1 0 0 0 0
11 17 1 0 0 0 0
11 31 1 0 0 0 0
12 18 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 19 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 20 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2-hexanoyloxy-3-hydroxypropyl) hexanoate
4.2 InChl
InChI=1S/C15H28O5/c1-3-5-7-9-14(17)19-12-13(11-16)20-15(18)10-8-6-4-2/h13,16H,3-12H2,1-2H3
4.3 InChlKey
DRUFTGMQJWWIOL-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCC(=O)OCC(CO)OC(=O)CCCCC
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
