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
7.4360 -0.5943 -0.1546 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4478 -0.5931 -0.1085 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3897 1.4526 0.0345 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3932 1.4566 -0.0265 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0314 -0.6461 0.1553 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2923 0.2203 0.1508 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2670 0.1661 0.1550 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5551 -0.6401 0.0591 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5644 -0.6448 0.0730 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8191 0.2248 0.0874 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8239 0.2259 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0986 -0.6092 0.0259 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1064 -0.6072 0.0171 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3559 0.2309 -0.0181 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3631 0.2337 -0.0304 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7054 0.0614 -0.2409 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7174 0.0624 -0.1920 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0423 -1.3046 1.0324 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0385 -1.2965 -0.7282 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2599 0.9129 -0.6988 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3200 0.8279 1.0632 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2942 0.7857 1.0604 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2413 0.8620 -0.6934 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5346 -1.2303 -0.8650 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5791 -1.3485 0.8961 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5306 -1.2889 -0.8142 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6213 -1.3085 0.9445 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8283 0.8351 0.9992 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7989 0.9262 -0.7563 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7938 0.8525 -0.8872 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8336 0.9113 0.8697 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1553 -1.2600 0.9057 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0797 -1.2335 -0.8750 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1448 -1.2179 0.9262 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1085 -1.2709 -0.8552 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7357 0.7137 -1.1188 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4775 -0.7054 -0.3466 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8997 0.6320 0.6722 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8893 0.6700 0.7015 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4934 -0.7055 -0.2488 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7666 0.6788 -1.0947 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 16 1 0 0 0 0
2 15 1 0 0 0 0
2 17 1 0 0 0 0
3 14 2 0 0 0 0
4 15 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 18 1 0 0 0 0
5 19 1 0 0 0 0
6 8 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 9 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 10 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 11 1 0 0 0 0
9 26 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
10 29 1 0 0 0 0
11 13 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 14 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 15 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
dimethyl undecanedioate
4.2 InChl
InChI=1S/C13H24O4/c1-16-12(14)10-8-6-4-3-5-7-9-11-13(15)17-2/h3-11H2,1-2H3
4.3 InChlKey
LADJFIHHYMBJHB-UHFFFAOYSA-N
4.4 Canonical SMILES
COC(=O)CCCCCCCCCC(=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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 葶苈子 |
Lepidium seed, Descurainia seed |
Semen Lepiddi seu Descurainiae;Semen Lepidii；Semen |
7. 相关靶点
8. 相关疾病
