3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 36 0 1 0 0 0 0 0999 V2000
0.3828 -2.2793 0.1978 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0283 -0.8654 -0.3601 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5255 0.0320 -0.1757 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0937 0.4131 0.1701 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0624 1.9265 0.5380 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3949 0.1294 0.1177 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8230 -0.4131 1.2468 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2255 2.5098 -0.0623 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1285 1.3192 -0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7464 0.2137 -1.1822 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3309 -0.1994 1.1975 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0469 -1.0963 0.1396 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0012 -0.2191 -1.3569 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5102 1.3070 -0.1127 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8729 -0.4822 -0.1861 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4409 -1.1164 0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1673 0.0766 -0.0778 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1362 -1.2560 -0.1334 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0182 2.0470 1.6304 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9474 2.4765 0.1977 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4470 -0.1718 2.2491 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6476 -1.4857 1.1085 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5989 3.3467 0.5345 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0761 2.8257 -1.0998 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1600 0.4354 -2.0717 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5977 0.8267 1.4714 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8142 -0.8814 1.9058 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4206 -0.3544 -2.3469 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0674 2.2320 -0.2217 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9169 -2.0918 0.0637 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0213 -3.0126 0.1925 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9594 -1.7558 0.8251 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2174 -1.1027 -0.2165 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8367 -1.8727 -0.9876 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 31 1 0 0 0 0
2 15 2 0 0 0 0
3 17 1 0 0 0 0
3 18 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 10 1 0 0 0 0
5 8 1 0 0 0 0
5 19 1 0 0 0 0
5 20 1 0 0 0 0
6 9 2 0 0 0 0
6 12 1 0 0 0 0
7 11 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 9 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 14 1 0 0 0 0
10 13 2 0 0 0 0
10 25 1 0 0 0 0
11 15 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
12 16 2 0 0 0 0
13 15 1 0 0 0 0
13 28 1 0 0 0 0
14 17 2 0 0 0 0
14 29 1 0 0 0 0
16 17 1 0 0 0 0
16 30 1 0 0 0 0
18 32 1 0 0 0 0
18 33 1 0 0 0 0
18 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-hydroxy-6-methoxyspiro[1,2-dihydroindene-3,4'-cyclohex-2-ene]-1'-one
4.2 InChl
InChI=1S/C15H16O3/c1-18-12-8-10-2-5-15(14(10)13(17)9-12)6-3-11(16)4-7-15/h3,6,8-9,17H,2,4-5,7H2,1H3
4.3 InChlKey
MVYJADZNMQXLJB-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC2=C(C(=C1)O)C3(CCC(=O)C=C3)CC2
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
