3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 55 0 0 0 0 0 0 0999 V2000
8.1233 0.6959 -0.9657 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7717 1.6878 0.6186 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0981 -0.7398 -0.8918 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9379 -0.9221 0.0921 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4699 -0.9280 -0.2382 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5621 -0.7497 -0.5576 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6369 -0.7530 -1.2148 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5587 -0.9532 0.4649 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0303 -1.0064 -0.6311 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9656 -0.8246 -0.1284 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4045 -0.1578 0.5903 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3497 1.3682 0.3880 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1270 -0.9432 0.8647 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5016 -0.7434 0.2229 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6688 -0.9286 1.2002 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2967 1.8452 -0.7137 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6911 2.0753 1.7027 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0580 -0.7055 0.6062 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2792 0.6995 0.1040 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4233 1.9836 -1.5135 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9889 -1.4571 -1.7144 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0426 0.2625 -1.3339 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0033 -1.9213 0.5405 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0451 -0.1996 0.9107 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5661 -0.2091 0.5835 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5230 -1.9291 0.2067 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4488 -1.4718 -1.3750 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4839 0.2522 -0.9960 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4956 -1.4427 -2.0568 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5987 0.2556 -1.6433 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4594 -1.9446 0.9240 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4460 -0.2191 1.2723 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0981 -2.0630 -0.3421 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7763 -0.8643 -1.4217 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0891 -1.5870 -0.9080 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0404 0.1470 -0.6335 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7509 -0.4339 1.4272 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4191 -0.4422 0.8994 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3289 1.6601 0.1147 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9931 -0.2033 1.6633 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0875 -1.9312 1.3392 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6190 -1.4530 -0.6055 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5407 0.2603 -0.2159 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5283 -0.2478 2.0493 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6278 -1.9461 1.6087 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3278 1.5359 -0.5123 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2813 2.9377 -0.7928 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0052 1.4457 -1.6897 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7079 1.8351 2.0319 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9977 1.7769 2.4963 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6193 3.1623 1.5901 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8264 -0.9139 1.3586 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2005 -1.4071 -0.2241 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1031 1.8435 -2.3583 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9189 2.6083 -0.7642 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5091 2.4640 -1.8749 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 20 1 0 0 0 0
2 19 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 21 1 0 0 0 0
3 22 1 0 0 0 0
4 6 1 0 0 0 0
4 23 1 0 0 0 0
4 24 1 0 0 0 0
5 7 1 0 0 0 0
5 25 1 0 0 0 0
5 26 1 0 0 0 0
6 8 1 0 0 0 0
6 27 1 0 0 0 0
6 28 1 0 0 0 0
7 9 1 0 0 0 0
7 29 1 0 0 0 0
7 30 1 0 0 0 0
8 10 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 11 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 13 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 12 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 16 1 0 0 0 0
12 17 1 0 0 0 0
12 39 1 0 0 0 0
13 14 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 15 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 18 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
16 48 1 0 0 0 0
17 49 1 0 0 0 0
17 50 1 0 0 0 0
17 51 1 0 0 0 0
18 19 1 0 0 0 0
18 52 1 0 0 0 0
18 53 1 0 0 0 0
20 54 1 0 0 0 0
20 55 1 0 0 0 0
20 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 15-methylhexadecanoate
4.2 InChl
InChI=1S/C18H36O2/c1-17(2)15-13-11-9-7-5-4-6-8-10-12-14-16-18(19)20-3/h17H,4-16H2,1-3H3
4.3 InChlKey
BNHKXOIJKIMOJH-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)CCCCCCCCCCCCCC(=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 |
| 车前草 |
all-grass of Rippleseed plantain |
Herba Plantaginis |
| 黄芩 |
root of Baikal skullcap |
Radix Scutellariae |
| 胖大海 |
Boat-fruited Sterculia Seed |
Semen Sterculiae Lychnophorae |
7. 相关靶点
8. 相关疾病
