3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 53 0 1 0 0 0 0 0999 V2000
5.0350 1.3178 -1.0779 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6304 -0.8153 0.0207 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5901 1.1201 0.7281 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3215 -0.5465 -0.0522 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5625 0.3155 0.1915 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0394 0.2783 0.0795 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8471 -0.5003 0.0283 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2352 -0.5340 -0.1670 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0871 0.3706 0.2398 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5167 0.2964 -0.0604 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4044 -0.3895 0.0569 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7599 -0.5738 -0.2868 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6826 0.4358 0.2345 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0573 0.2327 -0.1539 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.9634 -0.3627 -0.0156 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3141 -0.6121 -0.3708 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2009 0.5299 0.0858 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4748 -0.2497 -0.1986 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5661 0.0198 0.1913 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8789 -0.3331 0.5271 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3004 -1.3752 0.6656 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3697 -0.9876 -1.0551 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5227 0.7420 1.2012 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5695 1.1549 -0.5146 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0061 0.7195 1.0829 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0728 1.1130 -0.6318 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8781 -0.9412 -0.9754 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8533 -1.3289 0.7464 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1827 -0.9890 -1.1640 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2763 -1.3587 0.5554 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0638 1.2117 -0.4641 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0616 0.8014 1.2482 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4815 1.1070 -0.7974 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5693 0.7609 0.9316 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4280 -1.2283 0.7642 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4124 -0.8330 -0.9472 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7666 -1.4039 0.4296 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7044 -1.0064 -1.2937 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6477 1.2886 -0.4548 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7034 0.8509 1.2496 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0753 0.6715 0.8516 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0336 -1.1814 0.7103 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9212 -0.8172 -1.0129 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1953 -1.5797 0.1304 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4755 -0.7748 -1.4426 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2619 0.9685 1.0885 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1227 1.3591 -0.6271 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6004 -1.0696 0.5158 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4590 -0.6726 -1.2082 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.3468 0.4069 -0.1190 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8447 1.8384 -0.9413 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6419 -1.0904 0.3280 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8140 -0.1758 1.6079 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1621 0.5928 0.0176 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 51 1 0 0 0 0
2 19 1 0 0 0 0
2 20 1 0 0 0 0
3 19 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 21 1 0 0 0 0
4 22 1 0 0 0 0
5 7 1 0 0 0 0
5 23 1 0 0 0 0
5 24 1 0 0 0 0
6 8 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
7 9 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 10 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 11 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 12 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 13 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 14 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 15 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
15 17 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 19 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 18 1 0 0 0 0
17 46 1 0 0 0 0
17 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
20 52 1 0 0 0 0
20 53 1 0 0 0 0
20 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 3-hydroxyhexadecanoate
4.2 InChl
InChI=1S/C17H34O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-16(18)15-17(19)20-2/h16,18H,3-15H2,1-2H3
4.3 InChlKey
YBTWUESFQWFDMR-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCCCCCCCCC(CC(=O)OC)O
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
