3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 50 0 1 0 0 0 0 0999 V2000
6.6157 1.5395 0.7174 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1467 -1.2803 -0.8283 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6857 -0.0870 1.0297 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2270 -0.4503 0.0312 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5475 0.3151 -0.0963 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9946 0.4050 -0.2757 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7778 -0.5334 0.2361 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2934 -0.4084 -0.1194 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0671 0.2742 0.0667 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5671 0.4144 -0.3419 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3359 -0.5232 0.3909 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8531 -0.3845 -0.1130 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6620 0.2558 0.3025 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1290 0.4364 -0.3373 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4146 -0.3553 -0.0847 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8296 -0.6715 0.6521 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8872 0.8712 -1.0789 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6853 0.4828 -0.2368 C 0 0 2 0 0 0 0 0 0 0 0 0
7.9382 -0.3005 0.0858 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2469 -1.3130 -0.6463 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1447 -0.8498 1.0497 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6377 0.6999 -1.1198 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5210 1.1874 0.5684 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9700 1.2663 0.4024 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0605 0.7977 -1.2972 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7042 -0.8990 1.2672 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8066 -1.4124 -0.4186 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2806 -1.2490 -0.8242 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3242 -0.8411 0.8884 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1162 0.6356 -0.9668 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0287 1.1593 0.7135 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5589 1.2788 0.3336 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5639 0.8115 -1.3644 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3817 -1.3894 -0.2824 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2385 -0.9299 1.4061 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8626 -1.2522 -0.7839 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8541 -0.7762 0.9116 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6389 1.0682 1.0396 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1376 0.8168 -1.3661 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0974 1.3115 0.3228 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4518 -1.2099 -0.7714 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3730 -0.7737 0.9298 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9080 -1.4996 -0.0607 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7780 -0.1238 0.6408 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7028 -1.0961 1.6535 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8369 0.1108 -1.8656 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1407 1.6407 -1.2978 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8705 1.3507 -1.1348 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7771 0.9276 -1.2321 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4767 1.1480 1.5968 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9604 -1.7934 -0.6361 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 50 1 0 0 0 0
2 19 1 0 0 0 0
2 51 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 20 1 0 0 0 0
4 21 1 0 0 0 0
5 7 1 0 0 0 0
5 22 1 0 0 0 0
5 23 1 0 0 0 0
6 8 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 9 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 10 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 11 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 12 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 13 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 14 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 16 1 0 0 0 0
13 17 1 0 0 0 0
13 38 1 0 0 0 0
14 15 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 18 1 0 0 0 0
15 41 1 0 0 0 0
15 42 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 46 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
18 19 1 0 0 0 0
18 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-2-hydroxy-14-methylpentadecanoic acid
4.2 InChl
InChI=1S/C16H32O3/c1-14(2)12-10-8-6-4-3-5-7-9-11-13-15(17)16(18)19/h14-15,17H,3-13H2,1-2H3,(H,18,19)/t15-/m1/s1
4.3 InChlKey
RZHOIKRKYSDMSL-OAHLLOKOSA-N
4.4 Canonical SMILES
CC(C)CCCCCCCCCCC[C@H](C(=O)O)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
