3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 50 0 0 0 0 0 0 0999 V2000
-4.4295 -0.6079 -0.0231 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5871 0.9296 -1.5247 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0479 2.5198 0.4856 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3476 1.7300 0.3214 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1582 1.5831 0.5804 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5559 2.6634 0.1854 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4657 2.3699 0.7036 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8837 1.9044 0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7872 -1.8087 0.1936 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2497 -2.2632 0.2940 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7796 -2.9449 0.3828 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3081 -1.1558 0.2044 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0421 0.9670 -1.1199 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6843 1.4598 0.8277 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2265 -0.3608 -1.0660 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6749 -2.4666 0.3603 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6794 -3.5785 0.6253 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8844 0.5876 -0.3872 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6646 -1.5282 -1.0937 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1046 3.1428 1.3863 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0797 3.1956 -0.3687 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4895 1.0937 1.2007 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2704 1.0857 -0.5605 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0426 0.9265 1.4513 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1819 0.9395 -0.3062 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4192 3.3074 -0.6923 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6129 3.3245 1.0588 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5805 3.0267 -0.1675 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4194 3.0178 1.5873 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6779 2.6570 -0.0485 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0878 1.4170 1.0060 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6075 -1.3303 -0.7753 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6078 -1.0626 0.9727 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3930 -2.7937 1.2440 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4396 -3.0002 -0.4974 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9772 -3.4440 1.3396 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9273 -3.6959 -0.4028 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3001 -1.6231 0.2435 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2312 -0.5472 1.1068 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0024 1.4307 -2.1035 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5911 2.0593 0.9613 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5659 0.8236 1.7128 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3328 -0.9077 -1.9996 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8116 -1.6856 1.1175 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8946 -2.0090 -0.6115 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5020 -4.0402 1.6017 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6986 -3.1813 0.6178 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6096 -4.3569 -0.1410 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0892 -2.4420 -0.6696 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7234 -1.7773 -1.5930 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3802 -1.1057 -1.8054 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 19 1 0 0 0 0
2 18 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 20 1 0 0 0 0
3 21 1 0 0 0 0
4 6 1 0 0 0 0
4 22 1 0 0 0 0
4 23 1 0 0 0 0
5 7 1 0 0 0 0
5 24 1 0 0 0 0
5 25 1 0 0 0 0
6 8 1 0 0 0 0
6 26 1 0 0 0 0
6 27 1 0 0 0 0
7 14 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 13 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 12 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 16 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 15 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 15 2 0 0 0 0
13 40 1 0 0 0 0
14 18 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 43 1 0 0 0 0
16 17 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (Z)-hexadec-9-enoate
4.2 InChl
InChI=1S/C17H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19-2/h8-9H,3-7,10-16H2,1-2H3/b9-8-
4.3 InChlKey
IZFGRAGOVZCUFB-HJWRWDBZSA-N
4.4 Canonical SMILES
CCCCCCC=CCCCCCCCC(=O)OC
4.5 lsomeric SMILES
CCCCCC/C=C\CCCCCCCC(=O)OC
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 |
| 楮实子 |
Broussonetiae Fructus |
- |
| 黑豆 |
Black bean |
Semen Glycine Max |
| 急性子 |
seed of Garden Balsam |
Semen Impatientis |
| 菊花 |
Chrysanthemum Flower |
Flos Chrysanthemi |
| 胖大海 |
Boat-fruited Sterculia Seed |
Semen Sterculiae Lychnophorae |
| 熟地黄 |
Prepared Rehmannia Root |
Radix Rehmanniae Preparata |
| 水红花子 |
Prince's-feather Fruit |
Fructus Polygoni Orientalis |
| 紫苏子 |
Perilia Fruit |
Fructus Perillae |
7. 相关靶点
8. 相关疾病
