3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 49 0 1 0 0 0 0 0999 V2000
-7.9168 -0.7061 0.2918 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9441 0.9911 -0.9316 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7639 0.8120 -0.0968 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1008 0.2546 0.4313 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5349 0.0940 0.4686 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2397 0.7003 -0.0768 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0117 -0.0395 0.4570 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7175 0.5454 -0.1138 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5101 -0.1755 0.4473 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8367 0.3901 -0.0677 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2841 -1.2615 0.2206 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0618 -0.3771 0.4347 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2650 1.0462 -0.1742 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3567 0.2380 -0.0998 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3671 -1.7109 -1.2316 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5808 -0.5473 0.3683 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8660 0.0263 -0.1836 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2118 -0.2800 -0.1437 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7444 0.7547 -1.1922 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7002 1.8780 0.1571 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1218 0.4265 1.5162 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5423 0.1542 1.5634 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5562 -0.9666 0.1971 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1824 1.7593 0.2026 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2464 0.6545 -1.1727 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0785 -1.1026 0.1956 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9942 0.0239 1.5518 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7243 0.4630 -1.2071 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6565 1.6129 0.1305 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4994 -0.1155 1.5427 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4501 -1.2399 0.1883 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8291 0.3753 -1.1647 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9170 1.4419 0.2337 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4875 -1.8166 0.7271 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2127 -1.5685 0.7197 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9911 -1.4245 0.1176 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0751 -0.3704 1.5312 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2047 2.0997 0.1202 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2267 0.6587 0.1779 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2586 1.0095 -1.2682 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4371 1.2807 0.2318 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3295 0.2574 -1.1966 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4785 -2.7993 -1.2775 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4611 -1.4470 -1.7847 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2285 -1.2719 -1.7428 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6365 -0.5251 1.4624 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5028 -1.5882 0.0350 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4063 0.7432 0.1914 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2875 -0.3515 -1.2330 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9564 -0.9434 0.3041 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 18 1 0 0 0 0
2 17 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 19 1 0 0 0 0
3 20 1 0 0 0 0
4 11 1 0 0 0 0
4 13 1 0 0 0 0
4 21 1 0 0 0 0
5 6 1 0 0 0 0
5 22 1 0 0 0 0
5 23 1 0 0 0 0
6 7 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 8 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 9 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 10 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 12 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 15 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 14 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 16 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
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 17 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 12-methyltetradecanoate
4.2 InChl
InChI=1S/C16H32O2/c1-4-15(2)13-11-9-7-5-6-8-10-12-14-16(17)18-3/h15H,4-14H2,1-3H3
4.3 InChlKey
BJIUDNXPLSJWKE-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC(C)CCCCCCCCCCC(=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 |
| 马鞭草 |
European Verbe Herb |
Herba Verbae |
| 羌活 |
Root and rhizome of Incised Notoptergium |
Radix et Rhizoma Notopterygii |
7. 相关靶点
8. 相关疾病
