3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 45 0 1 0 0 0 0 0999 V2000
-3.8200 -0.1593 0.1318 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6422 1.7931 -0.2315 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1990 -1.3692 -0.7998 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.6140 -0.5976 0.3230 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6251 -0.4922 0.1547 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3860 0.3709 -0.0988 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9100 0.3174 -0.0373 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0693 -0.3979 0.0496 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1858 -0.5039 0.1732 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1717 0.4822 -0.1312 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5055 0.2472 -0.0275 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7414 -0.6368 0.1407 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4692 -0.2920 0.0878 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0186 0.1336 -0.1575 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6898 0.5869 -0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0521 0.5635 0.0462 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2257 -0.3898 0.2412 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.5581 0.3437 0.1624 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5921 -0.8957 1.1736 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6231 -1.3463 -0.5330 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4373 0.7960 -1.1088 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3889 1.2160 0.6010 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9135 1.1652 0.6588 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9246 0.7394 -1.0498 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0438 -1.2157 -0.6810 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0382 -0.8602 1.0442 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1716 -0.9220 1.1879 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1640 -1.3602 -0.5130 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1668 0.9193 -1.1375 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1230 1.3218 0.5738 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5096 0.6866 -1.0328 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5544 1.0824 0.6819 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6771 -1.4980 -0.5343 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7810 -1.0279 1.1638 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5495 -1.0906 -0.6581 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4688 -0.7389 1.0883 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8908 -0.5148 -0.0282 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1274 0.9883 0.5177 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0217 0.5057 -1.1870 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1074 1.0334 -0.9435 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0681 1.3407 0.8193 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1332 -0.9399 1.1834 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6890 0.8233 -0.8134 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6387 1.0988 0.9505 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2719 -0.9049 -1.6513 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4484 -0.1011 0.2700 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 16 1 0 0 0 0
2 15 2 0 0 0 0
3 17 1 0 0 0 0
3 45 1 0 0 0 0
4 18 1 0 0 0 0
4 46 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 19 1 0 0 0 0
5 20 1 0 0 0 0
6 8 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 9 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 10 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 11 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 13 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 12 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 14 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 15 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
16 17 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 18 1 0 0 0 0
17 42 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2,3-dihydroxypropyl undecanoate
4.2 InChl
InChI=1S/C14H28O4/c1-2-3-4-5-6-7-8-9-10-14(17)18-12-13(16)11-15/h13,15-16H,2-12H2,1H3
4.3 InChlKey
INEPAWKRVXYLTC-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCCCCCC(=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
