3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 49 0 0 0 0 0 0 0999 V2000
9.3138 -0.6937 0.1791 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.3434 0.7259 0.1561 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3277 1.3823 -0.0241 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3696 -1.3562 -0.0421 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6934 0.4044 -0.1788 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5939 -0.4222 -0.1547 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9292 -0.4916 -0.0692 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8655 0.4315 -0.1702 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2183 0.3298 -0.1250 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1846 -0.3401 -0.0615 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4541 -0.5683 -0.0493 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4527 0.5186 -0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7423 0.2553 -0.0716 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7744 -0.2540 0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9762 -0.6388 0.0375 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0018 0.6483 0.1314 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2571 0.1636 0.0558 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2905 -0.1403 0.0663 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6056 -0.0784 0.2148 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6413 0.1241 0.1167 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6866 1.1203 0.6519 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7352 0.9863 -1.1074 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6082 -1.1035 -1.0142 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6025 -1.0489 0.7458 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8930 -1.0567 0.8701 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9248 -1.2225 -0.8870 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8803 1.0274 -1.0914 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8166 1.1478 0.6599 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2453 0.9113 -1.0545 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2313 1.0464 0.7053 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1566 -0.9621 0.8419 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2536 -1.0317 -0.9105 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4516 -1.2709 -0.8914 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4167 -1.1651 0.8701 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4562 1.1796 -0.8985 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4016 1.1722 0.8574 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7913 0.8424 -0.9972 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7345 0.9742 0.7573 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7593 -0.9575 0.8535 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8517 -0.8637 -0.8978 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0132 -1.3244 -0.8164 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9277 -1.2229 0.9635 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9725 1.1869 1.0849 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0052 1.3738 -0.6897 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3554 -0.8676 0.3149 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6826 0.5905 1.0773 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7912 0.4666 -0.7156 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3873 0.9193 0.1967 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7667 -0.5613 0.9604 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7871 -0.4000 -0.8326 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 19 1 0 0 0 0
2 18 1 0 0 0 0
2 20 1 0 0 0 0
3 17 2 0 0 0 0
4 18 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 21 1 0 0 0 0
5 22 1 0 0 0 0
6 8 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
7 9 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 10 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 11 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 12 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 13 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 14 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 15 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 16 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 17 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 18 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
dimethyl tetradecanedioate
4.2 InChl
InChI=1S/C16H30O4/c1-19-15(17)13-11-9-7-5-3-4-6-8-10-12-14-16(18)20-2/h3-14H2,1-2H3
4.3 InChlKey
ZDJFDFNNEAPGOP-UHFFFAOYSA-N
4.4 Canonical SMILES
COC(=O)CCCCCCCCCCCCC(=O)OC
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
