3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 58 0 0 0 0 0 0 0999 V2000
-2.0156 0.1834 1.7891 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1556 1.7435 -3.2545 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6965 0.8043 3.9076 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9196 2.2760 -0.7264 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5574 0.9770 -0.2171 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4813 2.4168 -0.2766 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2394 -1.1951 0.0531 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4366 -2.3498 -0.5080 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0294 2.6642 -0.7399 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8022 -0.2305 -0.7013 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4189 2.4892 -1.1022 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7876 1.3307 -0.6564 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0216 -2.4712 0.0716 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2795 2.5149 1.2144 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2365 1.4601 -0.2253 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3315 -1.1314 1.5552 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2810 -3.6778 -0.4328 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4914 1.4158 1.2631 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8873 -3.7130 -1.1007 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2814 1.5851 -1.0638 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5748 -4.9596 -1.5777 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6242 -2.4384 -1.4147 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1688 1.6265 -2.5367 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1825 0.0069 3.1347 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6374 -1.3274 3.5452 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4982 3.1348 -0.3648 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9779 2.3068 -1.8222 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6623 1.0258 0.8680 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5790 0.9151 -0.6127 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3678 -2.2632 -1.6004 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9936 -3.2754 -0.3107 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1340 3.2077 0.2051 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4953 3.3061 -1.4983 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7061 -0.3119 -1.7832 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6084 2.4101 -2.1719 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7129 0.8028 -1.6143 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2661 0.6739 0.0511 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0659 -2.5604 1.1638 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4810 -1.5443 -0.1370 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8169 1.6039 1.6039 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6540 3.3734 1.4789 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2285 2.6640 1.7401 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2229 -0.6231 1.9276 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3920 -2.1466 1.9655 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4437 -0.6524 1.9778 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7642 -4.6301 -0.2177 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5599 1.5153 1.4905 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9608 2.2477 1.7421 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2940 1.6624 -0.6776 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5555 -5.0626 -1.1023 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7113 -4.9281 -2.6634 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9927 -5.8562 -1.3403 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1656 -1.9304 -2.2689 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6513 -1.7605 -0.5566 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6698 -2.6426 -1.6716 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1583 1.5644 -2.9652 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1730 -2.1232 3.0214 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7777 -1.4618 4.6215 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5680 -1.3737 3.3241 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 24 1 0 0 0 0
2 23 2 0 0 0 0
3 24 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 26 1 0 0 0 0
4 27 1 0 0 0 0
5 10 1 0 0 0 0
5 28 1 0 0 0 0
5 29 1 0 0 0 0
6 11 2 3 0 0 0
6 14 1 0 0 0 0
7 8 1 0 0 0 0
7 10 2 3 0 0 0
7 16 1 0 0 0 0
8 13 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 34 1 0 0 0 0
11 35 1 0 0 0 0
12 15 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 17 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 18 1 0 0 0 0
15 20 2 3 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 19 2 0 0 0 0
17 46 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
19 21 1 0 0 0 0
19 22 1 0 0 0 0
20 23 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 53 1 0 0 0 0
22 54 1 0 0 0 0
22 55 1 0 0 0 0
23 56 1 0 0 0 0
24 25 1 0 0 0 0
25 57 1 0 0 0 0
25 58 1 0 0 0 0
25 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[6,10,14-trimethyl-2-(2-oxoethylidene)pentadeca-5,9,13-trienyl] acetate
4.2 InChl
InChI=1S/C22H34O3/c1-18(2)9-6-10-19(3)11-7-12-20(4)13-8-14-22(15-16-23)17-25-21(5)24/h9,11,13,15-16H,6-8,10,12,14,17H2,1-5H3
4.3 InChlKey
VHEGSCOBZBARPO-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCCC(=CCCC(=CCCC(=CC=O)COC(=O)C)C)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
