3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 46 0 1 0 0 0 0 0999 V2000
-7.3878 -0.5812 -0.3803 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3429 1.2138 0.6280 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1413 -0.2601 -0.1881 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4228 0.5281 0.1625 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8460 0.4490 0.2235 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6168 -0.3729 -0.1755 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2912 0.2745 0.2360 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0612 -0.5340 -0.1853 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2317 0.1672 0.2405 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6964 -0.2599 -0.2041 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4980 -0.5876 -0.1758 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3759 1.8900 -0.5409 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7911 0.1505 0.1850 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8111 -1.6077 0.4959 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0380 -0.6267 -0.2296 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3112 0.1263 0.0667 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6621 0.0308 -0.1584 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1578 -1.2331 0.3154 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1207 -0.4638 -1.2665 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4374 0.7082 1.2454 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7657 1.4273 -0.2605 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8456 0.6168 1.3069 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6824 -1.3685 0.2808 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6199 -0.5222 -1.2624 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2815 0.4079 1.3250 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2323 1.2770 -0.2059 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1041 -1.5326 0.2652 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0655 -0.6681 -1.2736 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2341 0.2974 1.3297 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2561 1.1725 -0.1985 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5730 0.3433 0.0629 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7408 -0.4155 -1.2890 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4989 -1.5758 0.3006 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4740 -0.7581 -1.2592 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1902 1.7811 -1.6147 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6077 2.5426 -0.1162 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3311 2.4132 -0.4198 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8161 0.3352 1.2663 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7921 1.1350 -0.2998 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8021 -2.0374 0.3159 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0748 -2.3235 0.1196 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6795 -1.5034 1.5774 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0046 -0.8236 -1.3072 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0732 -1.5823 0.3051 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4326 -0.6329 -0.5599 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8370 0.1637 0.9136 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7178 0.9902 -0.6814 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 17 1 0 0 0 0
2 16 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 18 1 0 0 0 0
3 19 1 0 0 0 0
4 10 1 0 0 0 0
4 12 1 0 0 0 0
4 20 1 0 0 0 0
5 6 1 0 0 0 0
5 21 1 0 0 0 0
5 22 1 0 0 0 0
6 7 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
7 8 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 9 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 11 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 14 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 13 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 15 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 16 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 11-methyltridecanoate
4.2 InChl
InChI=1S/C15H30O2/c1-4-14(2)12-10-8-6-5-7-9-11-13-15(16)17-3/h14H,4-13H2,1-3H3
4.3 InChlKey
KXVISLMYSJMHMJ-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC(C)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
7. 相关靶点
8. 相关疾病
