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
-4.6568 -1.2001 1.9012 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4963 -0.4647 -1.0742 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3676 -2.3717 0.2160 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7151 3.0839 0.6262 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9380 3.5099 -0.1919 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6785 2.3050 -0.1857 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7015 2.3834 -0.8973 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5330 1.9344 0.6730 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2045 1.2981 0.0575 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5565 1.1262 -0.1278 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9654 0.1716 -0.6497 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7832 0.7892 0.7224 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5351 -0.8766 0.3087 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8377 -0.0285 -0.0333 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3466 -1.9329 -0.4453 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9494 -2.9598 0.5131 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0656 -0.4038 0.7990 C 0 0 1 0 0 0 0 0 0 0 0 0
7.7283 -4.0298 -0.2350 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0495 -1.2141 -0.0238 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4162 -1.1199 -1.9532 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0348 2.4888 1.4895 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2462 3.9874 1.0362 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6196 4.2356 -0.9507 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6286 4.0440 0.4726 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1218 1.3851 -0.5823 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3545 2.9069 -1.0431 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0703 1.9320 -1.6714 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5588 2.8237 -1.4214 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0031 2.8483 1.0560 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2045 1.3508 1.5416 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8571 1.7582 0.8097 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3627 0.8509 0.5975 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8699 1.6974 -1.0100 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0940 0.1999 -0.4891 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2968 -0.3180 -1.3686 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7865 0.6107 -1.2301 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4587 0.2327 1.6101 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2438 1.7179 1.0813 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7157 -1.3571 0.8565 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1751 -0.3832 1.0501 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3601 -0.9479 -0.3978 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1464 0.5351 -0.9223 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1500 -1.4465 -1.0119 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7003 -2.4405 -1.1718 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6163 -2.4588 1.2244 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1532 -3.4375 1.0959 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5704 0.4868 1.1881 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5523 -3.5886 -0.8049 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1514 -4.7528 0.4694 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0806 -4.5725 -0.9308 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4358 -1.3400 2.4663 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6924 -0.4157 -2.7425 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3200 -1.4091 -1.4085 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9442 -1.9940 -2.4118 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 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 17 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
16 18 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 19 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 2-hydroxyhexadecanoate
4.2 InChl
InChI=1S/C17H34O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16(18)17(19)20-2/h16,18H,3-15H2,1-2H3
4.3 InChlKey
LQZITXGTIYKQBJ-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCCCCCCCCCC(C(=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
