3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 39 0 0 0 0 0 0 0999 V2000
-3.4971 0.8542 0.4160 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4707 -0.8278 -0.8339 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3731 -0.8864 -0.3272 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8976 -1.4962 1.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2635 -0.0271 -0.9665 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4004 -2.2892 0.8346 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0343 -0.8199 -1.1406 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4539 -1.4495 0.1614 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6660 -0.1085 -0.1632 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6702 -1.2602 0.6928 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6245 1.2495 0.1450 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8899 -0.7552 -0.3210 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8127 1.9644 0.2960 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0781 -0.0402 -0.1698 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6597 -0.4257 -0.0148 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0394 1.3196 0.1386 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3822 1.8166 -0.1666 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0764 3.1816 0.4121 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5718 -1.7133 -1.0248 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7443 -0.7003 1.7485 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6713 -2.1576 1.4166 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5912 0.3516 -1.9428 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0176 0.8442 -0.3489 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7385 -2.6448 1.8150 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2101 -3.1791 0.2220 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8732 -1.6194 -1.8753 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7867 -0.1564 -1.5770 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9737 -1.7057 1.6326 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6985 1.7887 0.3068 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9333 -1.8146 -0.5589 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7835 3.0217 0.5430 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0334 -0.5425 -0.2912 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9646 1.8759 0.2580 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2380 1.8339 -1.2526 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4189 1.5423 0.0584 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7358 3.9434 -0.0130 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1987 3.1750 1.5002 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0370 3.4610 0.2108 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 17 1 0 0 0 0
2 15 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 9 1 0 0 0 0
3 19 1 0 0 0 0
4 6 1 0 0 0 0
4 20 1 0 0 0 0
4 21 1 0 0 0 0
5 7 1 0 0 0 0
5 22 1 0 0 0 0
5 23 1 0 0 0 0
6 8 1 0 0 0 0
6 24 1 0 0 0 0
6 25 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 10 2 0 0 0 0
9 11 2 0 0 0 0
9 12 1 0 0 0 0
10 15 1 0 0 0 0
10 28 1 0 0 0 0
11 13 1 0 0 0 0
11 29 1 0 0 0 0
12 14 2 0 0 0 0
12 30 1 0 0 0 0
13 16 2 0 0 0 0
13 31 1 0 0 0 0
14 16 1 0 0 0 0
14 32 1 0 0 0 0
16 33 1 0 0 0 0
17 18 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl 2-(4-phenylcyclohexylidene)acetate
4.2 InChl
InChI=1S/C16H20O2/c1-2-18-16(17)12-13-8-10-15(11-9-13)14-6-4-3-5-7-14/h3-7,12,15H,2,8-11H2,1H3
4.3 InChlKey
PESXGYQEFGRNJR-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)C=C1CCC(CC1)C2=CC=CC=C2
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
