3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 56 0 1 0 0 0 0 0999 V2000
-7.1684 1.5239 0.8753 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9882 -2.5774 0.2504 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7277 -1.1937 -1.8489 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4377 0.2921 -1.6382 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2693 -2.2833 1.1450 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2183 -0.8405 -0.3405 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6292 0.4129 0.0254 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2838 1.1620 -0.1022 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9480 0.3809 0.3690 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2614 1.1471 0.1677 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5231 0.4608 0.7049 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7988 1.2868 0.4954 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0735 0.6155 1.0343 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7643 1.1926 -0.6756 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4578 -0.7165 0.3603 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9580 0.0822 1.4834 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1043 0.4814 -0.6801 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7557 -1.3286 0.8953 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6226 -0.4672 -1.1331 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1229 -0.8650 -1.3529 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1792 1.0776 -0.1262 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5310 0.5514 -0.0557 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5938 1.5842 -0.3196 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8627 -0.7278 0.1988 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2461 -1.2516 0.2679 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5066 -0.5438 -0.5003 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3439 2.1067 0.4535 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1327 1.4325 -1.1554 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0034 -0.5740 -0.1670 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8525 0.1455 1.4344 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1699 2.1288 0.6501 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3942 1.3407 -0.9042 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6199 -0.5101 0.2072 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3958 0.2600 1.7754 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9182 1.5301 -0.5676 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6781 2.2574 0.9946 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9583 0.4414 2.1111 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8525 2.1811 -0.2056 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4804 1.3831 -1.7192 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6545 -1.4498 0.5010 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0447 0.9954 2.0816 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1874 -0.5487 1.9357 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8998 -0.4685 1.5708 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6796 -1.5063 1.9728 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6204 -0.6847 0.7035 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9481 2.3367 1.3615 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8080 -1.6493 -0.6579 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1007 -1.1235 -1.7676 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4332 -0.8704 -2.2048 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0527 2.0636 0.3184 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8115 -2.9394 0.6202 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8169 -1.0368 -2.8131 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9176 1.5395 -1.3650 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2326 2.6021 -0.1306 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4646 1.4579 0.3320 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0892 -1.4523 0.4414 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1668 -2.6691 1.2342 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 46 1 0 0 0 0
2 18 1 0 0 0 0
2 51 1 0 0 0 0
3 19 1 0 0 0 0
3 52 1 0 0 0 0
4 19 2 0 0 0 0
5 25 1 0 0 0 0
5 57 1 0 0 0 0
6 25 2 0 0 0 0
7 8 1 0 0 0 0
7 14 1 0 0 0 0
7 16 1 0 0 0 0
7 26 1 0 0 0 0
8 9 1 0 0 0 0
8 27 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 11 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 12 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 13 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 15 1 0 0 0 0
13 37 1 0 0 0 0
14 17 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 18 1 0 0 0 0
15 19 1 0 0 0 0
15 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 20 1 0 0 0 0
17 21 2 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
21 22 1 0 0 0 0
21 50 1 0 0 0 0
22 23 1 0 0 0 0
22 24 2 0 0 0 0
23 53 1 0 0 0 0
23 54 1 0 0 0 0
23 55 1 0 0 0 0
24 25 1 0 0 0 0
24 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2E,4E,7S,13R,14R)-13-hydroxy-14-(hydroxymethyl)-3,5,7-trimethylpentadeca-2,4-dienedioic acid
4.2 InChl
InChI=1S/C19H32O6/c1-13(9-14(2)10-15(3)11-18(22)23)7-5-4-6-8-17(21)16(12-20)19(24)25/h10-11,13,16-17,20-21H,4-9,12H2,1-3H3,(H,22,23)(H,24,25)/b14-10+,15-11+/t13-,16+,17+/m0/s1
4.3 InChlKey
JNZQQYUOGYYQLO-YBQHRJRDSA-N
4.4 Canonical SMILES
C[C@@H](CCCCC[C@H]([C@@H](CO)C(=O)O)O)C/C(=C/C(=C/C(=O)O)/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
