3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 38 0 0 0 0 0 0 0999 V2000
0.1795 -2.4998 0.0568 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0502 -0.6121 -0.4128 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5065 -0.5299 -0.1660 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0627 0.3050 0.1688 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9042 1.7662 0.6825 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6987 0.2394 -1.2380 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8846 -0.5539 1.1491 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3960 -0.1006 0.0966 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4324 2.2903 0.1392 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2297 1.0270 0.0845 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1755 0.6225 -1.2507 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3480 -0.1325 1.2035 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9435 -0.1250 -0.1852 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9394 -1.3753 0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6065 0.9047 -0.0149 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3275 -1.5083 -0.0722 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1551 -0.3763 -0.0875 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2948 0.6587 -0.1689 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8528 1.7702 1.7813 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7331 2.4253 0.4079 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6057 -0.7845 -1.6268 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1583 0.8801 -1.9463 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4539 -0.5155 2.1576 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8663 -1.6066 0.8467 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8706 3.0337 0.8109 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3188 2.7120 -0.8646 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6059 0.3847 -2.2297 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3115 1.6949 -1.0800 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4620 0.8677 1.6339 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9112 -0.8346 1.8278 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1867 1.8195 -0.0305 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7813 -2.4957 -0.1251 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7557 -3.2807 -0.0057 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3436 0.3508 -0.2326 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1828 1.2189 0.7656 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0893 1.2759 -1.0502 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 33 1 0 0 0 0
2 13 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 8 1 0 0 0 0
5 9 1 0 0 0 0
5 19 1 0 0 0 0
5 20 1 0 0 0 0
6 11 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 12 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 10 2 0 0 0 0
8 14 1 0 0 0 0
9 10 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 15 1 0 0 0 0
11 13 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 13 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
14 16 2 0 0 0 0
15 17 2 0 0 0 0
15 31 1 0 0 0 0
16 17 1 0 0 0 0
16 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
4-hydroxy-6-methoxyspiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-one
4.2 InChl
InChI=1S/C15H18O3/c1-18-12-8-10-2-5-15(14(10)13(17)9-12)6-3-11(16)4-7-15/h8-9,17H,2-7H2,1H3
4.3 InChlKey
WSWHSHJDUZRVPR-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC2=C(C(=C1)O)C3(CCC(=O)CC3)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
