3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 51 0 1 0 0 0 0 0999 V2000
2.8582 -2.6539 1.0500 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4746 -3.2173 -1.5787 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7852 3.5540 0.4466 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3204 2.2609 -1.3589 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0924 -1.7250 0.2662 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6244 -1.8492 0.7458 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6534 -0.3138 0.5677 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3607 -0.8674 0.1045 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1120 -0.0961 0.1247 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7922 -1.1340 0.5816 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2766 -2.0978 -1.2158 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7752 -0.1317 -0.0275 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6226 1.3148 0.4723 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2282 -0.3734 0.3941 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2129 0.6149 -0.2361 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0967 1.4590 0.1008 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6674 0.3657 0.1761 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8365 2.3929 -0.2569 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6434 1.3970 -0.3913 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0732 1.1003 0.0347 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6019 -1.7096 1.8359 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2735 -2.8788 0.5968 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5946 -0.1302 1.6486 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0286 0.4378 0.0766 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3215 -0.9522 -0.9871 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0941 0.1622 0.3646 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7531 -0.8407 0.6120 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2013 -0.2530 -0.9565 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8365 -1.0693 1.6755 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0887 -2.1527 0.3044 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3171 -2.3654 -1.4280 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9832 -1.2652 -1.8640 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4826 0.8853 0.2619 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7089 -0.1810 -1.1216 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5012 1.4714 1.5514 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3008 -0.3093 1.4868 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5177 -1.3945 0.1165 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5393 -3.5492 0.8429 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1348 0.5588 -1.3288 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9275 1.6347 0.0501 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7351 0.3723 1.2712 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9648 -0.6377 -0.1530 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2518 1.3186 -0.9749 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7075 0.7229 0.6336 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4689 2.4565 0.3587 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6354 -3.3898 -2.5220 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3643 2.4000 -0.0487 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5853 1.3992 -1.4858 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3922 0.1153 -0.3209 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1701 1.1206 1.1248 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7551 1.8487 -0.3810 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2865 4.2497 -0.0326 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 38 1 0 0 0 0
2 11 1 0 0 0 0
2 46 1 0 0 0 0
3 18 1 0 0 0 0
3 52 1 0 0 0 0
4 18 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
6 8 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 9 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 10 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 13 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 12 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 14 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 16 1 0 0 0 0
13 18 1 0 0 0 0
13 35 1 0 0 0 0
14 15 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 17 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 19 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
19 20 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,5S)-5-hydroxy-5-(hydroxymethyl)-2-methyltetradecanoic acid
4.2 InChl
InChI=1S/C16H32O4/c1-3-4-5-6-7-8-9-11-16(20,13-17)12-10-14(2)15(18)19/h14,17,20H,3-13H2,1-2H3,(H,18,19)/t14-,16+/m1/s1
4.3 InChlKey
CXPGERDAOAFZJT-ZBFHGGJFSA-N
4.4 Canonical SMILES
CCCCCCCCC[C@](CC[C@@H](C)C(=O)O)(CO)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
