3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 55 0 1 0 0 0 0 0999 V2000
-6.6550 1.2678 0.8568 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8850 1.3564 -1.4374 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0365 -0.2921 -0.4429 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1811 -0.8917 0.2631 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3607 -0.6244 0.2532 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4884 -0.5099 -0.4391 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5800 0.0253 -0.4074 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7225 -1.0393 0.2999 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8724 -0.3586 0.3173 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0348 -0.6704 -0.3981 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1305 0.2367 -0.3224 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2825 -1.1983 0.3227 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4266 -0.1709 0.3846 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6198 -0.7824 -0.3111 C 0 0 1 0 0 0 0 0 0 0 0 0
8.6409 0.5098 -0.2532 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9625 0.1579 0.4334 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7973 -1.3262 0.4978 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7265 0.7310 -0.3968 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1628 0.8877 -0.1494 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7799 2.6915 0.9291 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0730 -0.6541 -1.4777 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9240 0.7981 -0.4919 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0870 -1.9837 0.2961 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2087 -0.5390 1.3013 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3058 -0.3000 1.2999 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4914 -1.7137 0.2664 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5566 0.5823 -0.5149 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4793 -0.9025 -1.4632 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4650 1.1157 -0.4027 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6391 -0.2901 -1.4559 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7320 -0.6403 1.3215 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6534 -2.1308 0.3841 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8127 -0.0310 1.3626 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9661 -1.4516 0.3332 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0858 0.4218 -0.4773 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0241 -1.0614 -1.4229 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1811 -0.0741 -1.3734 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0441 1.3305 -0.3200 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2315 -2.2944 0.3516 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2468 -0.8640 1.3679 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3677 0.1044 1.4443 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5456 -1.2598 0.3382 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6742 -1.1766 -1.3331 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7008 0.2303 -1.3123 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5015 1.5977 -0.2205 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1324 -0.9229 0.3604 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8916 0.3968 1.5013 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7619 -1.0011 1.5434 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7981 -2.4212 0.4869 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7489 -0.9830 0.0772 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0442 1.9717 -0.0548 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0772 0.5972 0.3769 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2879 0.6471 -1.2099 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7073 2.9862 1.9793 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7537 3.0062 0.5422 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9689 3.1708 0.3727 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 20 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 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 12 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 13 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 14 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 15 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 17 1 0 0 0 0
14 18 1 0 0 0 0
14 43 1 0 0 0 0
15 16 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 19 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
17 50 1 0 0 0 0
19 51 1 0 0 0 0
19 52 1 0 0 0 0
19 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 (2R)-2-methylhexadecanoate
4.2 InChl
InChI=1S/C18H36O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17(2)18(19)20-3/h17H,4-16H2,1-3H3/t17-/m1/s1
4.3 InChlKey
OAMQXAKDCJRWHE-QGZVFWFLSA-N
4.4 Canonical SMILES
CCCCCCCCCCCCCC[C@@H](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
