3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 40 0 0 0 0 0 0 0999 V2000
5.1919 0.4982 -0.0342 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5962 -1.3363 -0.0337 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3522 0.4653 0.0675 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0583 -0.3555 0.0665 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6157 -0.3976 0.0975 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2417 0.4540 0.1168 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9097 0.4196 0.0192 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5366 -0.3617 0.0597 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2074 -0.3918 -0.0445 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7974 0.4997 0.0266 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4669 0.4746 -0.0641 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0572 -0.3558 0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7250 -0.3774 -0.1349 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4083 -0.1274 -0.0527 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5059 0.8920 -0.1012 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3538 1.1341 0.9368 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3673 1.1044 -0.8239 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0446 -0.9865 -0.8311 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0724 -1.0394 0.9245 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5898 -1.1004 -0.7444 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6249 -1.0009 1.0133 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2444 1.0590 1.0322 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2381 1.1627 -0.7211 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8639 1.0685 -0.8649 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9524 1.0869 0.8894 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5151 -1.0023 -0.8306 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5718 -1.0300 0.9290 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2464 -1.0664 0.8198 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1863 -1.0260 -0.9393 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8222 1.1686 0.8957 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7870 1.1526 -0.8549 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5027 1.0983 0.8365 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4388 1.1503 -0.9266 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1017 -0.9742 0.9157 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0567 -1.0083 -0.8696 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7334 -0.9903 -1.0419 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6142 0.2606 -0.1480 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7973 -1.0433 0.7310 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4150 1.4910 -1.0107 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4738 0.3827 -0.1143 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4594 1.5287 0.7858 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 14 1 0 0 0 0
2 14 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 16 1 0 0 0 0
3 17 1 0 0 0 0
4 6 1 0 0 0 0
4 18 1 0 0 0 0
4 19 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 34 1 0 0 0 0
12 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 15 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
undecyl acetate
4.2 InChl
InChI=1S/C13H26O2/c1-3-4-5-6-7-8-9-10-11-12-15-13(2)14/h3-12H2,1-2H3
4.3 InChlKey
CKQGCFFDQIFZFA-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCCCCCCOC(=O)C
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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 白芍 |
White peony root |
Radix Paeoniae Alba |
| 白芷 |
Dahurian Angelica Root |
Radix Angelicae Dahuricae |
| 陈皮 |
Dried Tangerine Peel |
Pericarpium Citri Reticulatae |
| 黑蚂蚁 |
Silky Ant |
Formica fusca |
7. 相关靶点
8. 相关疾病
