3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 38 0 0 0 0 0 0 0999 V2000
-4.2415 0.7421 -0.1018 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1134 1.3538 -1.6672 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1741 -0.7855 0.5484 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5993 -0.5325 -0.1049 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1163 -0.3237 0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9482 -0.1552 0.7458 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4345 -0.4197 0.8138 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5261 1.2466 0.7052 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3282 -1.2029 0.6432 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1237 -1.3122 1.0978 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9403 -1.2507 -1.4083 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5995 0.9122 -0.6426 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1105 -1.2064 0.7147 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0916 -0.2116 -0.5396 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5627 1.7039 0.0632 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4209 2.2474 1.3991 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5870 -0.4739 -0.4867 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3321 -0.3314 -1.7887 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9189 0.1847 1.5892 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6186 -1.4551 1.1347 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7444 -2.1066 1.0793 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2210 -1.2829 1.1160 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8425 -2.3705 1.0865 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8053 -0.8631 2.0466 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0228 -1.4042 -1.4926 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4538 -2.2301 -1.4760 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6511 -0.6623 -2.2860 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5306 -2.2107 0.7627 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9511 0.8149 -0.8953 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6595 -0.8948 -1.2803 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7386 2.7769 0.0106 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6085 1.9453 2.4355 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9644 3.2431 1.4440 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3772 2.3607 0.8792 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1960 0.6013 -0.2241 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2235 0.6895 -2.1629 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9372 -1.0445 -2.5165 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3941 -0.5388 -1.6309 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 35 1 0 0 0 0
2 12 2 0 0 0 0
3 17 2 0 0 0 0
4 5 1 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
5 9 2 0 0 0 0
5 12 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 13 2 0 0 0 0
7 14 1 0 0 0 0
7 19 1 0 0 0 0
7 20 1 0 0 0 0
8 15 2 0 0 0 0
8 16 1 0 0 0 0
9 13 1 0 0 0 0
9 21 1 0 0 0 0
10 22 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
12 15 1 0 0 0 0
13 28 1 0 0 0 0
14 17 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
15 31 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
17 18 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
2-(2-hydroxypropan-2-yl)-6-methyl-5-(3-oxobutyl)cyclohepta-2,4,6-trien-1-one
4.2 InChl
InChI=1S/C15H20O3/c1-10-9-14(17)13(15(3,4)18)8-7-12(10)6-5-11(2)16/h7-9,18H,5-6H2,1-4H3
4.3 InChlKey
ZJOGLHNZNCCGQF-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=O)C(=CC=C1CCC(=O)C)C(C)(C)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
