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
-3.7922 0.6305 2.3050 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7134 0.9712 -0.4690 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0962 1.3282 1.2657 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3899 0.6041 -0.0589 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6129 1.4259 1.6475 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2899 -0.9294 -0.0116 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3592 2.0665 3.0063 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2017 -1.5693 -1.3702 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0492 -1.8107 -2.0123 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6972 -1.4722 -1.4551 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7272 -1.5475 1.0492 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8656 -0.1197 1.5969 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6165 -2.3908 1.6917 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3424 -1.0765 -2.4702 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9836 0.6493 0.9533 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7039 2.7095 0.1515 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6757 1.2896 -1.7077 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9513 0.1134 -2.5992 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9128 1.8382 0.3343 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3731 3.0799 -1.2698 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5002 2.4836 -2.0975 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4362 -3.8120 1.2363 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1133 -4.4619 0.2837 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5153 2.3415 1.2326 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7121 1.0089 -0.8201 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1709 0.4229 1.6705 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0796 1.9953 0.8778 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1817 -1.3422 0.4784 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4424 -1.2446 0.6066 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7821 3.0751 3.0459 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2830 2.1408 3.1922 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7999 1.4748 3.8145 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1360 -1.8479 -1.8505 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7367 0.6303 2.0729 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8639 0.5950 -1.3527 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0915 -2.3064 -2.9791 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3176 -2.3709 -0.9533 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7622 -0.7019 -0.6827 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6856 -2.0677 1.1795 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5495 -1.4916 -0.0328 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9033 0.3886 1.4945 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0715 -0.1738 2.6731 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6604 -1.8721 1.5463 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7901 -2.4151 2.7751 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6284 -1.8569 -3.1742 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9645 0.1794 1.0079 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8225 2.3099 0.6586 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9046 3.6500 0.6833 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8419 0.9930 -0.6699 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3789 1.5752 -1.8033 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6854 0.2219 -3.3947 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8430 2.2417 -0.0639 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9236 3.9319 -1.6665 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3725 2.8838 -3.1003 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6526 -4.3642 1.7521 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8762 -5.4950 0.0528 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9068 -3.9895 -0.2832 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 34 1 0 0 0 0
2 4 1 0 0 0 0
2 35 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 24 1 0 0 0 0
4 6 1 0 0 0 0
4 25 1 0 0 0 0
5 7 1 0 0 0 0
5 26 1 0 0 0 0
5 27 1 0 0 0 0
6 8 1 0 0 0 0
6 28 1 0 0 0 0
6 29 1 0 0 0 0
7 30 1 0 0 0 0
7 31 1 0 0 0 0
7 32 1 0 0 0 0
8 9 2 0 0 0 0
8 33 1 0 0 0 0
9 10 1 0 0 0 0
9 36 1 0 0 0 0
10 14 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 15 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
13 22 1 0 0 0 0
13 43 1 0 0 0 0
13 44 1 0 0 0 0
14 18 2 0 0 0 0
14 45 1 0 0 0 0
15 19 2 0 0 0 0
15 46 1 0 0 0 0
16 19 1 0 0 0 0
16 20 1 0 0 0 0
16 47 1 0 0 0 0
16 48 1 0 0 0 0
17 18 1 0 0 0 0
17 21 1 0 0 0 0
17 49 1 0 0 0 0
17 50 1 0 0 0 0
18 51 1 0 0 0 0
19 52 1 0 0 0 0
20 21 2 0 0 0 0
20 53 1 0 0 0 0
21 54 1 0 0 0 0
22 23 2 0 0 0 0
22 55 1 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,4R,6Z,9Z,12Z,15Z)-henicosa-6,9,12,15,20-pentaene-3,4-diol
4.2 InChl
InChI=1S/C21H34O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(23)20(22)4-2/h3,8-9,11-12,14-15,17-18,20-23H,1,4-7,10,13,16,19H2,2H3/b9-8-,12-11-,15-14-,18-17-/t20-,21+/m0/s1
4.3 InChlKey
PBOANROIOYPZJH-TXIFGJDNSA-N
4.4 Canonical SMILES
CC[C@@H]([C@@H](C/C=C\C/C=C\C/C=C\C/C=C\CCCC=C)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
