3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 49 0 1 0 0 0 0 0999 V2000
-1.0179 3.8292 0.2326 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3713 3.1366 -1.4543 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0405 -3.0483 -0.2458 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0636 -2.6067 0.7372 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8339 -1.8846 -0.8738 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1735 -1.7418 0.1265 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1719 -1.2940 1.2024 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4079 -0.5107 0.7089 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4110 -0.8542 0.1058 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1134 0.3186 -0.5858 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4767 -3.9441 -1.3555 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0594 0.7400 -0.1266 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7055 1.3449 0.3998 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4554 -1.3875 0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0795 1.7245 0.5100 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3329 2.5060 -0.3763 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7487 0.7284 1.3330 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8621 2.9437 -0.3590 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7516 -3.6542 0.3321 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5217 -3.5075 1.1674 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3909 -2.0790 1.5839 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1933 -1.3582 -1.5932 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6610 -2.3033 -1.4624 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7379 -0.8648 -0.3604 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7053 -2.3115 -0.6424 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6377 -0.6820 1.9407 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5227 -2.1773 1.7524 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8976 -0.1387 1.6210 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6129 -0.4419 0.7322 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1054 -1.3788 0.7704 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3943 0.8240 -1.2428 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9101 -0.0714 -1.2322 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1809 -3.3900 -2.0327 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2895 -4.3669 -1.9560 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0915 -4.7789 -0.9320 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6666 0.4229 -1.1017 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9939 1.2732 -0.3493 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8921 1.7505 1.0147 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0760 -1.7879 -0.9248 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7383 -2.2310 0.6588 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3617 -0.8125 -0.1964 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4730 2.0599 1.4756 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1038 1.2544 0.6656 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1626 2.1629 -1.0038 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5921 2.9851 -1.0251 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7182 3.2692 0.3082 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5347 0.2164 0.7677 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2956 0.0086 2.0210 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2242 1.5007 1.9476 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8733 4.6239 -0.3241 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 18 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 11 1 0 0 0 0
3 19 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 9 1 0 0 0 0
5 22 1 0 0 0 0
5 23 1 0 0 0 0
6 7 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 8 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 12 1 0 0 0 0
8 14 1 0 0 0 0
8 28 1 0 0 0 0
9 10 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 13 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 15 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 39 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 18 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4S,8S)-4,8,12-trimethyltridecanoic acid
4.2 InChl
InChI=1S/C16H32O2/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16(17)18/h13-15H,5-12H2,1-4H3,(H,17,18)/t14-,15-/m0/s1
4.3 InChlKey
FUYCAQNCWDAOLQ-GJZGRUSLSA-N
4.4 Canonical SMILES
C[C@H](CCC[C@H](C)CCC(=O)O)CCCC(C)C
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
