3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 41 0 1 0 0 0 0 0999 V2000
1.4200 -1.6562 0.1543 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6289 2.4430 0.1520 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2003 2.3163 -0.1509 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0994 -2.0178 -0.5144 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0294 -0.3445 -0.7235 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7915 -1.5522 1.4517 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2237 0.4728 0.1508 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8604 1.2786 0.8551 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4483 -0.8656 0.8462 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5438 1.2209 0.1293 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7538 0.3798 0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2393 0.8435 0.4365 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6202 -1.0117 0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0125 0.9671 -0.1482 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8827 -0.1621 1.1442 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8477 1.4536 -0.6516 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7446 -1.8166 -0.1841 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1356 0.1566 -0.3171 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0016 -1.2319 -0.3401 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1603 -0.5658 0.7561 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1251 1.0501 -1.0399 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7815 0.0405 -0.3360 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1146 -1.3983 -1.6808 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0344 0.3052 -0.9042 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7660 2.3501 0.6346 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7570 1.2106 1.9464 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7655 -0.7434 1.8908 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4669 -1.4632 0.8540 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4034 -0.6262 2.0022 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3444 2.2392 -1.2082 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6377 -2.8986 -0.1993 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1221 0.5979 -0.4395 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6031 1.5267 -1.8913 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1450 2.5125 -0.2722 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8245 -2.9507 -0.5044 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2109 -1.8546 2.1711 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6302 -1.1052 -2.6176 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1715 -1.5954 -1.8803 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6558 -2.3122 -1.2903 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 13 1 0 0 0 0
2 10 2 0 0 0 0
3 14 1 0 0 0 0
3 34 1 0 0 0 0
4 19 1 0 0 0 0
4 35 1 0 0 0 0
5 22 1 0 0 0 0
5 23 1 0 0 0 0
6 20 1 0 0 0 0
6 36 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 24 1 0 0 0 0
8 12 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 11 1 0 0 0 0
11 13 1 0 0 0 0
11 14 2 0 0 0 0
12 15 2 0 0 0 0
12 16 1 0 0 0 0
13 17 2 0 0 0 0
14 18 1 0 0 0 0
15 20 1 0 0 0 0
15 29 1 0 0 0 0
16 21 2 0 0 0 0
16 30 1 0 0 0 0
17 19 1 0 0 0 0
17 31 1 0 0 0 0
18 19 2 0 0 0 0
18 32 1 0 0 0 0
20 22 2 0 0 0 0
21 22 1 0 0 0 0
21 33 1 0 0 0 0
23 37 1 0 0 0 0
23 38 1 0 0 0 0
23 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5,7-dihydroxy-3-[(3-hydroxy-4-methoxyphenyl)methyl]-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C17H16O6/c1-22-14-3-2-9(5-12(14)19)4-10-8-23-15-7-11(18)6-13(20)16(15)17(10)21/h2-3,5-7,10,18-20H,4,8H2,1H3
4.3 InChlKey
WIBOONWRYQFYQJ-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)CC2COC3=CC(=CC(=C3C2=O)O)O)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
