3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 48 0 1 0 0 0 0 0999 V2000
1.2571 0.7728 0.4532 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6429 0.2622 -0.2293 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6141 2.9124 0.5583 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7247 0.5709 2.0096 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2779 0.2383 -0.4528 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7089 0.4075 -1.9120 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9923 -0.3796 -2.1454 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0416 0.9327 -0.1882 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9729 -0.1239 -1.0371 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5548 0.4194 0.1848 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2527 0.2568 -0.3363 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0332 2.2699 0.2090 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2662 -1.1766 -0.7625 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3230 -0.4563 -1.2094 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4553 0.9178 -0.0871 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4814 0.6628 1.2020 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2359 2.9310 0.4582 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4470 2.2549 0.3102 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2445 -0.2238 -0.1878 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8244 0.3393 1.0154 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5671 -2.1212 0.3735 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1236 -3.3812 0.5447 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4645 -4.2709 1.7063 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2178 -4.0154 -0.4775 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2067 -0.8213 -0.1822 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8986 1.4691 -2.1222 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0648 0.0727 -2.6119 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7699 -1.4531 -2.1766 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4218 -0.0936 -3.1123 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1059 2.8258 0.3179 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0330 -1.3089 -1.5381 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3545 -1.4542 -1.2918 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6649 -0.8936 -2.1441 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1488 1.0996 2.1408 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2151 3.9736 0.7641 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2892 -0.4820 -0.3380 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2338 -1.7408 1.1472 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5318 -0.6733 -0.4488 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4129 3.8268 0.8218 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1077 -3.7598 2.4302 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5537 -4.5805 2.2289 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9933 -5.1653 1.3621 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2421 -3.5325 -1.4571 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5176 -5.0555 -0.6498 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1850 -4.0165 -0.1144 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2614 0.9630 2.7697 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 10 1 0 0 0 0
2 15 1 0 0 0 0
2 38 1 0 0 0 0
3 18 1 0 0 0 0
3 39 1 0 0 0 0
4 20 1 0 0 0 0
4 46 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 25 1 0 0 0 0
6 7 1 0 0 0 0
6 26 1 0 0 0 0
6 27 1 0 0 0 0
7 9 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 11 2 0 0 0 0
8 12 1 0 0 0 0
9 10 2 0 0 0 0
9 14 1 0 0 0 0
10 16 1 0 0 0 0
11 13 1 0 0 0 0
11 15 1 0 0 0 0
12 17 2 0 0 0 0
12 30 1 0 0 0 0
13 21 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 19 2 0 0 0 0
14 33 1 0 0 0 0
15 18 2 0 0 0 0
16 20 2 0 0 0 0
16 34 1 0 0 0 0
17 18 1 0 0 0 0
17 35 1 0 0 0 0
19 20 1 0 0 0 0
19 36 1 0 0 0 0
21 22 2 0 0 0 0
21 37 1 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
23 40 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
24 43 1 0 0 0 0
24 44 1 0 0 0 0
24 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-(7-hydroxy-3,4-dihydro-2H-chromen-2-yl)-3-(3-methylbut-2-enyl)benzene-1,2-diol
4.2 InChl
InChI=1S/C20H22O4/c1-12(2)3-7-16-15(8-9-17(22)20(16)23)18-10-5-13-4-6-14(21)11-19(13)24-18/h3-4,6,8-9,11,18,21-23H,5,7,10H2,1-2H3
4.3 InChlKey
MVHAAGZZSATGDD-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCC1=C(C=CC(=C1O)O)C2CCC3=C(O2)C=C(C=C3)O)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
