3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 53 0 0 0 0 0 0 0999 V2000
3.2327 1.7353 0.1287 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4003 2.2422 -0.4343 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3041 0.7105 1.2630 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4029 -2.3474 -0.3261 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9170 -2.1076 -0.3718 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8696 -0.9693 -0.1364 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1152 -0.6305 -0.7263 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8018 -0.0392 -0.3520 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5161 -0.6026 0.2268 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2303 0.7593 0.3531 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5376 1.3967 -0.2319 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4915 -1.5244 0.4525 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9602 1.2166 0.6991 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0523 0.2873 0.9235 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2121 -1.0787 0.8001 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4260 1.7016 -0.5758 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7099 1.9777 0.7634 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9153 1.6472 -0.4851 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0767 0.3441 -0.8723 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1973 1.9745 0.6071 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7624 -0.6885 0.1747 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2127 1.2203 -1.7487 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2288 -1.9125 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9945 -2.8142 1.1839 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8072 -2.4982 -1.3163 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1469 -3.0220 0.4966 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0425 -2.7761 -1.2674 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3513 -2.3102 0.6162 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4164 -2.7718 -1.0847 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3034 -0.5016 -1.7973 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9478 -0.2001 -0.1620 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6667 -2.5930 0.3621 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8070 2.2853 0.8113 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5782 -1.8048 0.9730 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7079 2.4132 -1.3619 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8415 2.1027 0.3580 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4416 2.7485 1.4965 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2272 2.2491 -0.1815 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8129 0.0199 -1.8816 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1651 0.4842 -0.8830 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7477 2.2698 1.4993 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0298 -0.3900 1.1881 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4732 1.9021 -2.5656 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5186 0.2109 -2.0381 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1238 1.1953 -1.6856 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9307 -3.0605 1.2670 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3026 -2.3537 2.1286 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5595 -3.7450 1.0689 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3133 -3.4559 -1.4790 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0368 -1.8671 -2.1762 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7268 -2.6769 -1.3176 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 11 1 0 0 0 0
2 11 2 0 0 0 0
3 14 1 0 0 0 0
3 17 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 26 1 0 0 0 0
4 27 1 0 0 0 0
5 7 1 0 0 0 0
5 28 1 0 0 0 0
5 29 1 0 0 0 0
6 8 2 0 0 0 0
6 9 1 0 0 0 0
7 8 1 0 0 0 0
7 30 1 0 0 0 0
7 31 1 0 0 0 0
8 11 1 0 0 0 0
9 10 2 0 0 0 0
9 12 1 0 0 0 0
10 13 1 0 0 0 0
12 15 2 0 0 0 0
12 32 1 0 0 0 0
13 14 2 0 0 0 0
13 33 1 0 0 0 0
14 15 1 0 0 0 0
15 34 1 0 0 0 0
16 18 1 0 0 0 0
16 19 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
17 20 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
18 20 2 3 0 0 0
18 22 1 0 0 0 0
19 21 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
20 41 1 0 0 0 0
21 23 2 0 0 0 0
21 42 1 0 0 0 0
22 43 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
24 48 1 0 0 0 0
25 49 1 0 0 0 0
25 50 1 0 0 0 0
25 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-(3,7-dimethylocta-2,6-dienoxy)-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
4.2 InChl
InChI=1S/C22H26O3/c1-15(2)6-4-7-16(3)12-13-24-17-10-11-19-18-8-5-9-20(18)22(23)25-21(19)14-17/h6,10-12,14H,4-5,7-9,13H2,1-3H3
4.3 InChlKey
MDJUPIYFRXKYMP-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCCC(=CCOC1=CC2=C(C=C1)C3=C(CCC3)C(=O)O2)C)C
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
