3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 58 0 1 0 0 0 0 0999 V2000
2.3512 -2.7742 -1.2062 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1723 -2.5438 1.5685 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5572 -1.8317 -1.5252 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5079 -1.1498 -0.5164 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0163 1.0823 0.2688 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9367 2.5533 2.0435 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1523 -1.5785 -0.4300 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8840 -1.8093 0.3856 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0651 -2.6654 -0.5545 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4045 -1.2889 0.3774 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1249 -3.5264 -1.2204 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2680 0.0024 1.1739 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3941 2.3423 -0.2717 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5858 1.9304 -1.1382 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1228 2.4874 -1.1113 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0778 2.8672 -0.2422 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9070 1.8590 -0.3663 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3555 2.9784 -1.0798 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9794 0.8088 0.7478 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5796 3.3298 -0.2342 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7115 -0.6167 0.2585 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8705 2.3118 0.8462 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8727 -1.6731 1.3550 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6361 -3.0954 0.8713 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9830 -0.7879 -1.1727 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4028 -0.8650 0.6597 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7047 -3.2657 -0.0607 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6441 -2.1286 1.0391 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8860 -3.7881 -2.2551 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3055 -4.4433 -0.6500 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2072 0.2089 1.7011 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4563 -0.0656 1.9063 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6134 3.2919 0.2307 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2252 1.5921 0.5091 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7073 2.6680 -1.9419 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3798 0.9749 -1.6332 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2749 3.2514 -1.8833 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9163 1.5415 -1.6273 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3275 -2.7108 2.0201 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1220 2.8433 0.0680 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7118 1.6591 -1.0851 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1166 3.8221 0.2608 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2041 2.1090 0.5394 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0267 -2.4114 -2.1491 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2232 3.7524 -1.8453 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5271 2.0345 -1.6114 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2716 1.0624 1.5453 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9795 0.8528 1.1968 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3022 -0.9852 0.0198 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4291 4.3018 0.2500 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4701 3.4201 -0.8661 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3945 -0.8496 -0.5677 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6925 -0.6890 -0.1383 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8834 -1.6082 1.7753 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1744 -1.4559 2.1723 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6210 -3.2091 0.4775 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3434 -3.3608 0.0792 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7641 -3.8042 1.6952 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 11 1 0 0 0 0
2 8 1 0 0 0 0
2 39 1 0 0 0 0
3 9 1 0 0 0 0
3 44 1 0 0 0 0
4 10 1 0 0 0 0
4 49 1 0 0 0 0
5 12 1 0 0 0 0
5 22 1 0 0 0 0
6 22 2 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 25 1 0 0 0 0
8 9 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
10 12 1 0 0 0 0
10 28 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
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 17 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 16 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 18 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 19 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 20 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 21 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
20 22 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
21 23 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
23 24 1 0 0 0 0
23 54 1 0 0 0 0
23 55 1 0 0 0 0
24 56 1 0 0 0 0
24 57 1 0 0 0 0
24 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[2-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] dodecanoate
4.2 InChl
InChI=1S/C18H34O6/c1-2-3-4-5-6-7-8-9-10-11-16(21)23-13-15(20)18-17(22)14(19)12-24-18/h14-15,17-20,22H,2-13H2,1H3/t14-,15?,17+,18+/m0/s1
4.3 InChlKey
LWZFANDGMFTDAV-WYDSMHRWSA-N
4.4 Canonical SMILES
CCCCCCCCCCCC(=O)OCC(C1C(C(CO1)O)O)O
4.5 lsomeric SMILES
CCCCCCCCCCCC(=O)OCC([C@@H]1[C@@H]([C@H](CO1)O)O)O
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
