3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 36 0 0 0 0 0 0 0999 V2000
-1.6387 -0.5654 -0.7949 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8955 1.5618 -1.3056 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9631 -0.1301 -0.5068 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8963 -1.3384 -0.4367 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9699 0.6626 0.7994 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3102 -0.9329 -0.0338 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3838 1.0683 1.2024 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3168 -0.1387 1.2703 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7042 0.4207 -0.9157 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6006 -0.1341 -0.4897 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6885 0.6491 -0.5058 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0366 0.2173 -0.0968 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3343 -1.1354 -0.0623 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9805 1.1721 0.2454 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6103 -1.5445 0.3252 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2565 0.7629 0.6328 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5714 -0.5953 0.6726 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3030 0.5132 -1.3298 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4987 -2.0698 0.2790 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9125 -1.8509 -1.4061 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3585 1.5683 0.7290 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5153 0.0603 1.5971 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9336 -1.8274 0.0760 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7574 -0.3273 -0.8317 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7763 1.7926 0.4780 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3608 1.5704 2.1762 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3363 0.1957 1.4930 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0071 -0.7919 2.0955 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6100 -1.1647 -0.1550 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6100 1.6854 -0.8268 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6257 -1.9075 -0.3448 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7501 2.2339 0.2208 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8577 -2.6018 0.3515 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0051 1.5019 0.9034 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5653 -0.9137 0.9730 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 9 1 0 0 0 0
2 9 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 18 1 0 0 0 0
4 6 1 0 0 0 0
4 19 1 0 0 0 0
4 20 1 0 0 0 0
5 7 1 0 0 0 0
5 21 1 0 0 0 0
5 22 1 0 0 0 0
6 8 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
7 8 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 10 1 0 0 0 0
10 11 2 0 0 0 0
10 29 1 0 0 0 0
11 12 1 0 0 0 0
11 30 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 31 1 0 0 0 0
14 16 2 0 0 0 0
14 32 1 0 0 0 0
15 17 2 0 0 0 0
15 33 1 0 0 0 0
16 17 1 0 0 0 0
16 34 1 0 0 0 0
17 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
cyclohexyl (E)-3-phenylprop-2-enoate
4.2 InChl
InChI=1S/C15H18O2/c16-15(17-14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1,3-4,7-8,11-12,14H,2,5-6,9-10H2/b12-11+
4.3 InChlKey
GCFAUZGWPDYAJN-VAWYXSNFSA-N
4.4 Canonical SMILES
C1CCC(CC1)OC(=O)C=CC2=CC=CC=C2
4.5 lsomeric SMILES
C1CCC(CC1)OC(=O)/C=C/C2=CC=CC=C2
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
