3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 54 0 1 0 0 0 0 0999 V2000
-4.6408 0.8913 1.2096 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4374 0.0344 0.0842 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3596 -1.0128 0.4452 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9657 -0.4172 0.6966 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8366 -3.2022 0.4362 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1884 -2.1507 0.0710 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9595 -1.5031 0.9669 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2530 -2.9009 -0.0779 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7692 -0.6690 -0.2057 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0352 0.8392 -1.1339 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7939 -0.8523 0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8465 -1.6583 0.5272 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2815 0.4329 0.6440 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2804 -1.8106 -1.3934 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0874 1.6886 -0.2165 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3816 -1.1693 -1.3438 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6476 1.9563 -0.5542 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8404 2.1628 -1.1871 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7819 2.7772 0.0699 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2169 3.5660 1.2768 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3494 2.9976 -0.3237 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6702 -1.5520 1.3509 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2972 -1.7590 -0.3585 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6329 0.2041 -0.1407 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9960 0.2500 1.5667 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8667 -3.3426 1.5246 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5086 -4.1612 0.0152 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8598 -1.7793 2.0155 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2435 -2.8501 -1.1715 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8935 -3.7478 0.1981 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1028 -1.2462 0.6645 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5614 0.0608 -0.4122 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6960 -1.3499 -1.0608 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8844 0.2758 -2.0535 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4602 -1.3897 1.5100 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7865 0.5823 1.6124 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3506 0.3211 0.8655 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2308 -2.7255 -1.9945 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2154 -1.3184 -1.6731 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5468 -1.1580 -1.6900 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6455 1.5942 -1.1566 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5450 2.5456 0.2890 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9018 0.3391 1.9664 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3169 -2.2296 -1.6043 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4492 -0.9221 -1.3567 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8848 -0.5894 -2.1277 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2735 1.4041 -1.4157 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9619 2.8008 -0.3196 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5472 2.6335 -2.1195 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4653 3.4779 2.0697 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3129 4.6253 1.0169 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1597 3.2348 1.7172 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0811 2.4111 -1.2087 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1746 4.0530 -0.5555 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3219 2.7002 0.4885 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 43 1 0 0 0 0
2 3 1 0 0 0 0
2 9 1 0 0 0 0
2 10 1 0 0 0 0
3 4 1 0 0 0 0
3 22 1 0 0 0 0
3 23 1 0 0 0 0
4 7 1 0 0 0 0
4 24 1 0 0 0 0
4 25 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 26 1 0 0 0 0
5 27 1 0 0 0 0
6 7 2 0 0 0 0
6 14 1 0 0 0 0
7 28 1 0 0 0 0
8 12 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
10 18 2 0 0 0 0
10 34 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
11 16 1 0 0 0 0
12 35 1 0 0 0 0
13 15 1 0 0 0 0
13 36 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 17 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 19 2 0 0 0 0
17 47 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
21 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(6E,10E)-3,7,11,15-tetramethylhexadeca-1,6,10,14-tetraen-3-ol
4.2 InChl
InChI=1S/C20H34O/c1-7-20(6,21)16-10-15-19(5)14-9-13-18(4)12-8-11-17(2)3/h7,11,13,15,21H,1,8-10,12,14,16H2,2-6H3/b18-13+,19-15+
4.3 InChlKey
IQDXAJNQKSIPGB-HQSZAHFGSA-N
4.4 Canonical SMILES
CC(=CCCC(=CCCC(=CCCC(C)(C=C)O)C)C)C
4.5 lsomeric SMILES
CC(=CCC/C(=C/CC/C(=C/CCC(C)(C=C)O)/C)/C)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
