3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 46 0 0 0 0 0 0 0999 V2000
3.7619 0.1651 -0.1909 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5189 1.9887 -1.5883 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6908 1.9607 1.4136 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1128 -0.8497 1.6302 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3873 1.2055 1.2576 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1838 -1.6732 0.3393 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1575 -0.0478 1.6964 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6271 1.8557 0.2016 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4945 -2.4186 0.2132 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2727 1.9797 0.5984 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1424 0.4606 -0.0182 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4910 -3.8189 0.7685 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6163 -1.9045 -0.3266 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0002 -0.3190 -1.1069 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7868 -0.5513 -0.9386 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5440 -1.7108 -1.2593 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2501 0.1845 -2.3118 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0336 1.4318 -0.6280 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0723 2.0616 0.2499 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4764 3.0178 1.6157 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2148 1.5940 2.3068 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9929 -0.2068 1.7399 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1374 -1.5198 2.4994 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0291 -1.0295 -0.5348 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6480 -2.3898 0.3081 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9895 -0.5683 2.1696 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4988 2.4952 0.3921 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1417 2.2823 -0.6795 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0200 2.8564 1.2043 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5975 2.3297 -0.3874 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6473 1.4163 0.4426 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7041 0.0483 0.8194 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5087 -2.5283 -0.3529 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4672 -4.3066 0.6769 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7611 -4.4359 0.2343 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2256 -3.8063 1.8305 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8568 0.0207 -0.9672 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1424 -0.6775 -1.9681 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7288 -2.4268 -1.4053 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1065 -2.0215 -0.3727 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2188 -1.7651 -2.1196 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9491 0.5958 -3.0469 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7072 -0.6401 -2.7886 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4923 0.9362 -2.0808 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2849 3.0731 -0.1079 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7004 2.1258 1.2755 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9949 1.4771 0.2102 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 18 1 0 0 0 0
2 18 2 0 0 0 0
3 5 1 0 0 0 0
3 8 1 0 0 0 0
3 20 1 0 0 0 0
3 21 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 22 1 0 0 0 0
4 23 1 0 0 0 0
5 7 2 0 0 0 0
5 10 1 0 0 0 0
6 9 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 26 1 0 0 0 0
8 11 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 12 1 0 0 0 0
9 13 2 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 14 2 0 0 0 0
11 32 1 0 0 0 0
12 34 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 33 1 0 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 19 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] acetate
4.2 InChl
InChI=1S/C17H28O2/c1-14(2)8-6-9-15(3)10-7-11-16(4)12-13-19-17(5)18/h8,10,12H,6-7,9,11,13H2,1-5H3/b15-10+,16-12-
4.3 InChlKey
ZGIGZINMAOQWLX-HDVIWIBHSA-N
4.4 Canonical SMILES
CC(=CCCC(=CCCC(=CCOC(=O)C)C)C)C
4.5 lsomeric SMILES
CC(=CCC/C(=C/CC/C(=C\COC(=O)C)/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
