3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 48 0 0 0 0 0 0 0999 V2000
-4.6764 -0.0898 -0.3991 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6255 -0.0119 1.6527 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3836 2.0709 -0.8949 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8156 -2.1651 -0.3491 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7382 -0.1425 -0.4309 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9983 -0.1040 0.4358 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4738 -0.0392 0.4251 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2980 -0.1114 -0.3747 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2113 -0.1105 -0.4363 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5950 0.0139 0.4327 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0530 -0.0413 0.4262 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8523 0.0613 -0.4392 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3327 -0.1383 -0.4043 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1503 0.0960 0.3720 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4057 0.1144 -0.4861 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5920 -0.0811 0.4318 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9499 -0.0093 0.2491 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3356 1.4589 0.3898 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9586 -0.7711 -0.6006 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7608 0.6852 -1.1500 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7225 -1.0739 -1.0095 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9983 -0.9605 1.1209 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9790 0.7989 1.0588 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4837 0.9031 0.9862 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4626 -0.8533 1.1601 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3378 -1.0353 -0.9656 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2612 0.7143 -1.0970 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2091 0.7148 -1.1585 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2100 -1.0446 -1.0110 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5503 0.9209 1.0478 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6632 -0.8346 1.1244 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0375 -0.8534 1.1642 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0581 0.8965 0.9958 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8666 -0.8172 -1.0962 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8078 0.9428 -1.0905 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3398 -1.0835 -0.9588 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3627 0.6916 -1.1198 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1886 -0.7785 1.0326 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1495 0.9819 1.0183 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4213 0.9957 -1.1350 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4597 -0.7781 -1.1175 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2987 0.1399 0.1460 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9100 -0.4765 1.2414 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5912 1.9989 0.9834 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3148 1.5653 0.8673 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7987 -0.6015 -1.6704 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9849 -0.4968 -0.3366 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6307 3.0013 -0.7578 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4722 -2.6231 -0.9010 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 17 1 0 0 0 0
2 16 2 0 0 0 0
3 18 1 0 0 0 0
3 48 1 0 0 0 0
4 19 1 0 0 0 0
4 49 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 20 1 0 0 0 0
5 21 1 0 0 0 0
6 8 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
7 9 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 10 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 11 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 12 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 13 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 14 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 16 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 15 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
17 43 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1,3-dihydroxypropan-2-yl dodecanoate
4.2 InChl
InChI=1S/C15H30O4/c1-2-3-4-5-6-7-8-9-10-11-15(18)19-14(12-16)13-17/h14,16-17H,2-13H2,1H3
4.3 InChlKey
ZUCMOZYYSZYRRM-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCCCCCCC(=O)OC(CO)CO
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
