3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 57 0 1 0 0 0 0 0999 V2000
-3.9052 0.7641 -0.4707 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7322 -1.4197 1.4772 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0197 1.4563 -1.0283 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2928 -0.4771 -0.0772 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1935 -0.1834 0.9385 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4357 -1.2723 0.5339 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0238 0.5722 0.2981 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6395 -0.8062 -0.2532 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7069 -1.1499 -1.3209 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2545 0.5951 -0.6228 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1425 1.3223 1.3088 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0233 2.0638 0.6899 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3225 1.8358 0.9661 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6448 3.1700 -0.2632 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5272 2.5626 0.4347 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0420 1.9007 -0.8506 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4246 0.4519 -0.6410 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1912 -2.0501 -1.1424 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8445 -0.5926 -1.2641 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9956 -2.9148 -0.7321 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5690 0.2200 0.3120 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4488 -2.5603 0.6528 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3126 -3.4883 1.0543 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6070 0.4161 1.7593 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2933 -2.3566 0.4908 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5809 -0.9988 1.5871 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4120 1.3077 -0.4155 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3818 -0.1255 -0.2554 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7866 -1.3923 -1.1645 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5443 -0.8155 0.3589 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0567 -0.4760 -1.8885 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1493 -2.0584 -1.0717 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5000 -1.4337 -2.0227 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7571 2.0421 1.8642 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2342 0.6085 2.0518 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0664 -1.2181 2.1558 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5489 1.0357 1.6701 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0889 3.8329 0.2085 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4715 3.8014 -0.5914 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1948 2.7506 -1.1688 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3036 2.5546 1.2101 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3247 3.6224 0.2543 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9173 2.4521 -1.2158 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2805 1.9829 -1.6367 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5496 -2.3931 -2.1206 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0041 -2.2337 -0.4348 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0363 -0.3742 -1.9611 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1958 -2.8180 -1.4774 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3083 -3.9664 -0.7412 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2279 -0.5938 -0.0027 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2096 1.1075 0.3689 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1925 0.0114 1.3184 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2496 -2.6287 1.3981 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0783 -1.5294 0.6660 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6493 -4.5292 1.0906 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4815 -3.4194 0.3450 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9356 -3.2181 2.0457 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 10 1 0 0 0 0
2 5 1 0 0 0 0
2 36 1 0 0 0 0
3 10 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
5 7 1 0 0 0 0
5 24 1 0 0 0 0
6 8 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
7 11 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 10 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
11 12 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
13 15 1 0 0 0 0
13 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 16 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 17 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 19 2 0 0 0 0
17 21 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 47 1 0 0 0 0
20 22 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
22 23 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
23 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
(5R)-5-[(1S,4E,8E)-1-hydroxy-4,8-dimethyltrideca-4,8-dienyl]-5-methyloxolan-2-one
4.2 InChl
InChI=1S/C20H34O3/c1-5-6-7-9-16(2)10-8-11-17(3)12-13-18(21)20(4)15-14-19(22)23-20/h9,11,18,21H,5-8,10,12-15H2,1-4H3/b16-9+,17-11+/t18-,20+/m0/s1
4.3 InChlKey
BOHGCAUFMJXUDO-CJRGGHKLSA-N
4.4 Canonical SMILES
CCCC/C=C(\C)/CC/C=C(\C)/CC[C@@H]([C@]1(CCC(=O)O1)C)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
