3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 40 0 0 0 0 0 0 0999 V2000
5.2976 -0.0217 0.2144 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2625 2.5257 0.0414 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5385 0.4385 0.1469 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0544 -0.2375 -0.1572 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8569 0.6401 -1.1371 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6747 -0.1689 1.2566 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9411 -1.7027 -0.6764 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4160 0.1255 -0.0962 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3437 0.2932 -1.1364 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1732 -0.4692 1.2658 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3861 -2.2654 -0.1487 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9374 0.3954 0.2658 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2182 -1.0249 -0.0963 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9957 1.3841 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5987 -0.9413 -0.0092 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3875 1.4781 0.0623 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1835 0.3234 0.0642 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2924 -0.7721 0.1531 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7740 1.6998 -0.8739 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4595 0.5492 -2.1559 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1681 -0.8590 1.9432 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5233 0.8357 1.6749 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7854 -2.3388 -0.3941 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9014 -1.7069 -1.7756 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4990 -0.7148 -1.5414 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8841 0.9663 -1.8133 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5780 -0.3062 2.2723 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3496 -1.5310 1.0551 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2710 -2.6890 0.8542 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7971 -3.0174 -0.8282 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9257 1.4400 0.5971 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1534 -1.8720 -0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8682 2.4515 0.1325 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3173 -0.9510 -0.0714 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8603 3.2899 0.1065 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1693 -1.3283 -0.7824 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3493 -0.4944 0.2225 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0648 -1.3838 1.0328 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 34 1 0 0 0 0
2 14 1 0 0 0 0
2 35 1 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 10 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 11 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 13 2 0 0 0 0
8 14 1 0 0 0 0
9 12 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 12 1 0 0 0 0
10 27 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
11 30 1 0 0 0 0
12 31 1 0 0 0 0
13 15 1 0 0 0 0
14 16 2 0 0 0 0
15 17 2 0 0 0 0
15 32 1 0 0 0 0
16 17 1 0 0 0 0
16 33 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
6-methoxyspiro[1,2-dihydroindene-3,4'-cyclohexane]-1',4-diol
4.2 InChl
InChI=1S/C15H20O3/c1-18-12-8-10-2-5-15(14(10)13(17)9-12)6-3-11(16)4-7-15/h8-9,11,16-17H,2-7H2,1H3
4.3 InChlKey
ZFFYHYZOCYEEPL-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC2=C(C(=C1)O)C3(CCC(CC3)O)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
