3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 44 0 1 0 0 0 0 0999 V2000
2.7198 2.5906 1.4605 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9575 -1.7705 -1.1172 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0891 -1.1216 1.0596 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3731 -2.3218 0.2043 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1529 -3.1358 -0.2369 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8738 -1.3505 -0.8673 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6668 -4.1249 0.8231 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0762 -0.5889 -0.3881 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0005 1.6526 -0.7207 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0096 1.9131 0.4218 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1329 0.7494 -0.3227 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5360 -4.9162 0.3322 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8510 2.7757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4318 2.4031 0.1252 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2539 1.5433 0.4184 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5398 3.2394 -0.2754 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8222 2.8668 -0.1501 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3884 0.4650 -0.6577 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8379 -0.8687 -0.1090 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1164 -1.7621 1.1131 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1810 -3.0126 0.4788 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4024 -3.6835 -1.1542 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3368 -2.4479 -0.4913 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0417 -0.7097 -1.1689 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1658 -1.9177 -1.7597 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3966 -3.5849 1.7378 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4748 -4.8189 1.0816 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9471 -1.1637 -0.0839 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4546 2.6045 -1.0310 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4846 1.2804 -1.6130 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6567 0.9605 0.8349 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0412 1.2175 0.0472 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8688 -5.6170 1.1042 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2877 -5.4919 -0.5651 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3723 -4.2510 0.0939 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0933 3.7543 -0.4094 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6305 1.4187 0.5348 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6063 1.2052 1.2348 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2315 1.6933 0.8964 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1051 2.7175 2.2036 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3161 4.2130 -0.7028 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6018 3.5436 -0.4895 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4234 0.3105 -1.1544 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1209 0.7844 -1.4087 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2591 -2.6453 -0.7914 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 40 1 0 0 0 0
2 19 1 0 0 0 0
2 45 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 12 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 11 2 0 0 0 0
8 28 1 0 0 0 0
9 10 1 0 0 0 0
9 11 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
11 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 14 2 0 0 0 0
13 36 1 0 0 0 0
14 16 1 0 0 0 0
14 37 1 0 0 0 0
15 17 1 0 0 0 0
15 18 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 17 2 0 0 0 0
16 41 1 0 0 0 0
17 42 1 0 0 0 0
18 19 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4Z,6E,8R,10Z)-8-hydroxyhexadeca-4,6,10-trienoic acid
4.2 InChl
InChI=1S/C16H26O3/c1-2-3-4-5-6-9-12-15(17)13-10-7-8-11-14-16(18)19/h6-10,13,15,17H,2-5,11-12,14H2,1H3,(H,18,19)/b8-7-,9-6-,13-10+/t15-/m1/s1
4.3 InChlKey
KBOVKDIBOBQLRS-QCNAHCIUSA-N
4.4 Canonical SMILES
CCCCCC=CCC(C=CC=CCCC(=O)O)O
4.5 lsomeric SMILES
CCCCC/C=C\C[C@H](/C=C/C=C\CCC(=O)O)O
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
