3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 49 0 0 0 0 0 0 0999 V2000
-6.2153 0.9533 0.3056 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6500 -1.0591 -0.6787 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4381 -0.9544 0.3570 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8531 -0.3134 0.3471 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8422 1.1113 0.8716 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3672 0.0217 -0.1845 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9424 1.9790 0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6171 1.3432 -0.3641 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0810 -1.3618 1.8049 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5455 -2.2375 -0.5030 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0665 -0.5642 -0.4643 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6506 2.3546 -0.9361 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9219 0.0498 -0.1610 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4205 -0.4750 -0.4124 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5252 -1.8305 -1.0732 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5609 0.1745 -0.0918 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9319 -0.2535 -0.2959 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9799 0.4968 0.0736 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3565 0.0064 -0.1601 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6061 0.6460 0.1618 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0794 -0.0874 1.3987 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2534 -0.3043 -0.6764 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5511 -0.9151 0.9430 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8593 1.5199 0.8684 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5000 1.1356 1.9125 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4714 2.2315 -0.9235 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7648 2.9221 0.5366 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1438 -1.9294 1.8421 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8607 -1.9970 2.2408 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9578 -0.4895 2.4558 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6704 -2.8870 -0.3926 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6602 -1.9966 -1.5662 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4142 -2.8365 -0.2037 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0641 -1.5184 -0.9773 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1459 2.9038 -0.1353 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9132 1.9210 -1.6162 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1958 3.0875 -1.5435 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9260 0.9902 0.3848 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5292 -2.2219 -1.2301 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0067 -2.5837 -0.4674 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0548 -1.8017 -2.0633 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4607 1.1512 0.3836 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1264 -1.2097 -0.7636 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8532 1.4655 0.5466 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1397 1.5973 0.0670 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8049 0.0709 -0.7497 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1534 -0.2867 1.3445 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5533 -1.0403 1.5158 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8754 0.5015 2.2991 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 20 1 0 0 0 0
2 19 2 0 0 0 0
3 4 1 0 0 0 0
3 6 1 0 0 0 0
3 9 1 0 0 0 0
3 10 1 0 0 0 0
4 5 1 0 0 0 0
4 22 1 0 0 0 0
4 23 1 0 0 0 0
5 7 1 0 0 0 0
5 24 1 0 0 0 0
5 25 1 0 0 0 0
6 8 2 0 0 0 0
6 11 1 0 0 0 0
7 8 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 12 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 13 2 0 0 0 0
11 34 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 14 1 0 0 0 0
13 38 1 0 0 0 0
14 15 1 0 0 0 0
14 16 2 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 17 1 0 0 0 0
16 42 1 0 0 0 0
17 18 2 0 0 0 0
17 43 1 0 0 0 0
18 19 1 0 0 0 0
18 44 1 0 0 0 0
20 21 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl (2E,4E,6E)-5-methyl-7-(2,6,6-trimethylcyclohexen-1-yl)hepta-2,4,6-trienoate
4.2 InChl
InChI=1S/C19H28O2/c1-6-21-18(20)11-7-9-15(2)12-13-17-16(3)10-8-14-19(17,4)5/h7,9,11-13H,6,8,10,14H2,1-5H3/b11-7+,13-12+,15-9+
4.3 InChlKey
DBIGWDKFBCAHKC-VBTNMCOTSA-N
4.4 Canonical SMILES
CCOC(=O)C=CC=C(C)C=CC1=C(CCCC1(C)C)C
4.5 lsomeric SMILES
CCOC(=O)/C=C/C=C(\C)/C=C/C1=C(CCCC1(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
