3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 37 0 0 0 0 0 0 0999 V2000
4.3778 -1.4079 0.6021 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9063 -1.3061 0.1183 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6602 0.0427 -1.1742 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7180 0.9498 -0.2324 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1574 1.3178 1.1563 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2574 0.0292 -0.9938 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2393 1.9365 1.0556 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6536 0.6482 -1.0962 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1617 1.0473 0.2641 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1074 0.3463 -0.1383 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3406 0.6258 0.7436 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1907 0.9923 -0.7341 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3007 -0.8550 0.5436 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4673 0.4372 -0.6476 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5774 -1.4102 0.6302 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6607 -0.7641 0.0347 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2004 -0.2447 -0.0804 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1948 -2.3852 -0.0514 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7921 1.8846 -0.8069 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1053 0.4304 1.8005 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8306 2.0256 1.6562 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1263 -0.1659 -2.0033 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3378 -0.9466 -0.4974 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1749 2.9129 0.5596 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6269 2.1186 2.0649 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2864 -0.0683 -1.6248 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6090 1.5444 -1.7281 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6817 0.8729 1.7424 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0566 1.9285 -1.2691 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4718 -1.3756 1.0149 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3073 0.9449 -1.1137 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7149 -2.3466 1.1643 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8558 -2.1352 0.6244 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2563 -3.2643 0.5955 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2039 -1.9920 -0.2071 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7432 -2.6802 -1.0034 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 18 1 0 0 0 0
2 16 1 0 0 0 0
2 33 1 0 0 0 0
3 17 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 10 1 0 0 0 0
4 19 1 0 0 0 0
5 7 1 0 0 0 0
5 20 1 0 0 0 0
5 21 1 0 0 0 0
6 8 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
7 9 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 9 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 11 2 0 0 0 0
10 12 2 0 0 0 0
10 13 1 0 0 0 0
11 17 1 0 0 0 0
11 28 1 0 0 0 0
12 14 1 0 0 0 0
12 29 1 0 0 0 0
13 15 2 0 0 0 0
13 30 1 0 0 0 0
14 16 2 0 0 0 0
14 31 1 0 0 0 0
15 16 1 0 0 0 0
15 32 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 2-[4-(4-hydroxyphenyl)cyclohexylidene]acetate
4.2 InChl
InChI=1S/C15H18O3/c1-18-15(17)10-11-2-4-12(5-3-11)13-6-8-14(16)9-7-13/h6-10,12,16H,2-5H2,1H3
4.3 InChlKey
JJGBMDHQWXLWSN-UHFFFAOYSA-N
4.4 Canonical SMILES
COC(=O)C=C1CCC(CC1)C2=CC=C(C=C2)O
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
