3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 61 0 1 0 0 0 0 0999 V2000
-6.5704 1.0515 -0.9253 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7598 -0.7348 -2.1365 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2142 -1.6440 -0.2776 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0207 1.0276 0.9456 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8441 -1.6092 0.4356 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2360 -0.2987 1.0340 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1495 -0.2433 0.3775 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2003 -0.6197 0.3226 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4529 0.8830 1.5086 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5336 -0.5294 -0.4306 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4077 0.1297 0.5763 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4353 0.5541 0.1722 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7693 -3.0722 -0.2147 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3082 2.1634 1.6895 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8209 -0.0332 1.1543 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8187 0.6439 -0.4985 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7895 -0.8429 0.2782 C 0 0 1 0 0 0 0 0 0 0 0 0
7.7247 0.9646 -1.9909 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6681 1.7054 0.2049 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1247 -1.0606 0.9884 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0274 -0.1906 -1.0719 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8395 1.7554 -2.1418 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0512 -1.3913 -1.3334 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0937 1.3216 -0.1096 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9708 -1.9035 1.4856 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1869 -2.3589 -0.0237 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1268 -0.5902 2.0865 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8117 -1.0944 0.5481 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0533 0.0797 -0.6654 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7548 0.4989 0.9036 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3886 -0.8636 1.3757 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7557 0.3803 0.3033 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8795 1.8792 1.6831 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4173 0.3845 2.4854 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0599 -1.4887 -0.3879 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3269 -0.3106 -1.4835 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0082 -0.8671 0.3609 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4635 0.6624 -0.3805 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5717 0.3480 1.2417 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9291 1.5255 0.1016 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0322 -3.7929 -0.5854 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6628 -3.1814 -0.8363 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0288 -3.3518 0.8119 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6602 2.3944 1.2363 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9004 3.0846 1.6566 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1428 1.9049 2.7408 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7378 -0.5270 2.1313 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2369 0.9639 1.3481 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3263 -0.3226 -0.3871 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3447 -1.8275 0.0843 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2553 0.1475 -2.5469 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7220 1.1121 -2.4196 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1444 1.8769 -2.1655 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6722 1.7519 -0.2301 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7777 1.4733 1.2695 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2149 2.6990 0.1189 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5990 -0.1105 1.2572 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8228 -1.6081 0.3456 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9851 -1.6398 1.9072 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2697 2.7269 -1.8841 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5621 1.2011 -2.7483 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9114 1.9186 -2.6978 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 22 1 0 0 0 0
2 21 2 0 0 0 0
3 5 1 0 0 0 0
3 8 1 0 0 0 0
3 13 1 0 0 0 0
3 23 1 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
4 14 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 7 1 0 0 0 0
6 27 1 0 0 0 0
6 28 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 12 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 15 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 39 1 0 0 0 0
12 40 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
14 46 1 0 0 0 0
15 17 1 0 0 0 0
15 47 1 0 0 0 0
15 48 1 0 0 0 0
16 18 1 0 0 0 0
16 19 1 0 0 0 0
16 49 1 0 0 0 0
17 20 1 0 0 0 0
17 21 1 0 0 0 0
17 50 1 0 0 0 0
18 51 1 0 0 0 0
18 52 1 0 0 0 0
18 53 1 0 0 0 0
19 54 1 0 0 0 0
19 55 1 0 0 0 0
19 56 1 0 0 0 0
20 57 1 0 0 0 0
20 58 1 0 0 0 0
20 59 1 0 0 0 0
22 60 1 0 0 0 0
22 61 1 0 0 0 0
22 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 2,6,10,14-tetramethylpentadecanoate
4.2 InChl
InChI=1S/C20H40O2/c1-16(2)10-7-11-17(3)12-8-13-18(4)14-9-15-19(5)20(21)22-6/h16-19H,7-15H2,1-6H3
4.3 InChlKey
LCWYDFQCGCPILG-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)CCCC(C)CCCC(C)CCCC(C)C(=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
