3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 47 0 0 0 0 0 0 0999 V2000
8.3300 0.7239 1.2057 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1595 -0.7765 1.2344 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4042 0.8166 -1.0581 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2689 -0.9783 -1.0230 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8276 1.2859 -0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8567 -1.2121 -0.0229 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4802 1.1926 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5100 -1.1515 -0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7292 0.1342 -0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7584 -0.0698 -0.0419 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6582 -0.0028 -0.0185 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6843 0.0407 -0.0142 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4549 2.6608 0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5667 -2.5391 0.0377 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0728 0.1746 -0.0254 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0987 -0.1592 -0.0384 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9274 -0.9966 -0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9622 1.0050 -0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2743 -1.0228 -0.0134 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3094 1.0088 -0.0281 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1199 -2.2674 -0.0219 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2002 2.2186 -0.0316 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0530 0.2520 -0.0312 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9566 -0.3378 -0.0307 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9111 2.1225 0.0156 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9582 -2.0910 -0.0089 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2661 -0.8489 -0.0218 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3115 0.9201 -0.0530 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1527 -0.9685 -0.0341 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1786 1.0068 0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0700 2.8188 -0.8769 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7057 3.4605 0.0315 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0783 2.7917 0.9071 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1862 -2.7050 -0.8509 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1802 -2.6286 0.9412 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8532 -3.3716 0.0709 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5819 1.1338 -0.0245 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5934 -1.1230 -0.0311 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4060 -1.9529 -0.0052 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4572 1.9699 -0.0334 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7587 -2.2886 -0.9109 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5038 -3.1724 -0.0288 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7573 -2.3010 0.8674 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6181 3.1456 -0.0430 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8331 2.2264 0.8613 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8446 2.2121 -0.9163 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8394 1.5616 1.1738 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5823 -1.6615 1.2524 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
1 47 1 0 0 0 0
2 24 1 0 0 0 0
2 48 1 0 0 0 0
3 23 2 0 0 0 0
4 24 2 0 0 0 0
5 7 2 0 0 0 0
5 9 1 0 0 0 0
5 13 1 0 0 0 0
6 8 2 0 0 0 0
6 10 1 0 0 0 0
6 14 1 0 0 0 0
7 11 1 0 0 0 0
7 25 1 0 0 0 0
8 12 1 0 0 0 0
8 26 1 0 0 0 0
9 15 2 0 0 0 0
9 27 1 0 0 0 0
10 16 2 0 0 0 0
10 28 1 0 0 0 0
11 12 2 0 0 0 0
11 29 1 0 0 0 0
12 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 17 1 0 0 0 0
15 37 1 0 0 0 0
16 18 1 0 0 0 0
16 38 1 0 0 0 0
17 19 2 0 0 0 0
17 39 1 0 0 0 0
18 20 2 0 0 0 0
18 40 1 0 0 0 0
19 21 1 0 0 0 0
19 23 1 0 0 0 0
20 22 1 0 0 0 0
20 24 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
21 43 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2Z,4E,6Z,8E,10Z,12E,14Z)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioic acid
4.2 InChl
InChI=1S/C20H24O4/c1-15(11-7-13-17(3)19(21)22)9-5-6-10-16(2)12-8-14-18(4)20(23)24/h5-14H,1-4H3,(H,21,22)(H,23,24)/b6-5+,11-7+,12-8+,15-9-,16-10-,17-13-,18-14-
4.3 InChlKey
PANKHBYNKQNAHN-JTBLXSOISA-N
4.4 Canonical SMILES
CC(=CC=CC=C(C)C=CC=C(C)C(=O)O)C=CC=C(C)C(=O)O
4.5 lsomeric SMILES
C/C(=C/C=C/C=C(\C=C\C=C(/C(=O)O)\C)/C)/C=C/C=C(\C(=O)O)/C
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
