3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 44 0 1 0 0 0 0 0999 V2000
-1.6118 -1.4779 -0.3190 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8236 3.2814 0.5254 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5457 -1.2657 -0.5303 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2189 0.1287 -0.5040 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6142 -1.7812 0.9167 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6445 0.3510 0.9566 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1216 -1.2881 -1.0982 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3552 1.2703 -1.0490 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8032 -1.0517 1.5160 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3001 -0.1109 -0.6259 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9198 1.1532 -0.6050 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0543 -0.2244 -0.2704 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7727 0.9064 0.1485 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1911 2.2827 -0.2247 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2159 0.8051 0.5557 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1438 2.1578 0.1552 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0453 -1.5195 -0.2893 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5963 -0.6427 0.8312 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4506 -2.9747 -0.0894 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1628 -1.9346 -1.1463 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1349 0.0818 -1.1091 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7380 -2.8679 0.9569 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7045 -1.5283 1.4745 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8732 0.8895 1.5203 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5722 0.9274 1.0277 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6484 -2.2419 -0.8397 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1635 -1.2431 -2.1941 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3671 1.2480 -2.1463 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7817 2.2342 -0.7461 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7935 -1.0674 2.6094 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7426 -1.4991 1.1710 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6705 3.2587 -0.2255 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4094 1.3986 1.4566 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8378 1.2040 -0.2550 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4225 -1.1851 -1.2650 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1615 -0.9517 1.7910 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6849 -0.7345 0.9130 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0494 -3.3683 0.8512 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5389 -3.0879 -0.0823 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0401 -3.5984 -0.8909 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2293 4.0491 0.4674 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 17 1 0 0 0 0
2 16 1 0 0 0 0
2 41 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 7 1 0 0 0 0
3 20 1 0 0 0 0
4 6 1 0 0 0 0
4 8 1 0 0 0 0
4 21 1 0 0 0 0
5 9 1 0 0 0 0
5 22 1 0 0 0 0
5 23 1 0 0 0 0
6 9 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 10 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 11 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 11 1 0 0 0 0
10 12 2 0 0 0 0
11 14 2 0 0 0 0
12 13 1 0 0 0 0
13 15 1 0 0 0 0
13 16 2 0 0 0 0
14 16 1 0 0 0 0
14 32 1 0 0 0 0
15 18 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
17 35 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-methyl-2,3,4,7,7a,8,9,10,10a,11-decahydroindeno[5,6-h]chromen-5-ol
4.2 InChl
InChI=1S/C17H22O2/c1-10-5-6-14-16(18)9-13-7-11-3-2-4-12(11)8-15(13)17(14)19-10/h9-12,18H,2-8H2,1H3
4.3 InChlKey
HARXLBYWPKUNGS-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1CCC2=C(C=C3CC4CCCC4CC3=C2O1)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
