3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 37 0 1 0 0 0 0 0999 V2000
1.6159 -2.1006 -0.0173 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1376 1.6667 0.6878 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4866 2.6713 0.2751 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8055 0.2648 -0.1935 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9982 -0.3933 -0.6185 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2897 -0.7175 0.6326 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2523 -1.7853 -0.3180 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5582 0.5334 0.4851 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7643 -0.4546 0.4117 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9805 0.3056 0.1479 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4327 -1.0004 -0.0639 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8729 1.3791 0.0823 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6701 -0.6537 1.4524 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2138 -0.0141 -0.8322 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7869 -1.2353 -0.3073 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2220 1.1396 -0.1815 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6790 -0.1648 -0.3709 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0286 -0.4119 1.2488 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5723 0.2279 -1.0359 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4799 0.0291 0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1987 0.7139 -1.4895 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1281 -1.0551 1.6663 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3214 -2.7132 -0.2095 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1852 -1.4929 -1.3745 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3337 -0.9968 2.4270 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5209 0.1536 -1.6523 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1401 -2.2529 -0.4564 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9294 1.9640 -0.2343 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7308 -0.5686 2.0631 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8542 0.5703 -2.0257 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2578 3.2573 0.1884 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1383 -1.3500 -0.7236 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7585 1.6880 -1.7284 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2849 0.8505 -1.4685 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9857 -0.0374 -2.2574 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 11 1 0 0 0 0
2 8 2 0 0 0 0
3 12 1 0 0 0 0
3 31 1 0 0 0 0
4 20 1 0 0 0 0
4 21 1 0 0 0 0
5 17 1 0 0 0 0
5 32 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 22 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 10 1 0 0 0 0
9 13 2 0 0 0 0
9 14 1 0 0 0 0
10 11 1 0 0 0 0
10 12 2 0 0 0 0
11 15 2 0 0 0 0
12 16 1 0 0 0 0
13 18 1 0 0 0 0
13 25 1 0 0 0 0
14 19 2 0 0 0 0
14 26 1 0 0 0 0
15 17 1 0 0 0 0
15 27 1 0 0 0 0
16 17 2 0 0 0 0
16 28 1 0 0 0 0
18 20 2 0 0 0 0
18 29 1 0 0 0 0
19 20 1 0 0 0 0
19 30 1 0 0 0 0
21 33 1 0 0 0 0
21 34 1 0 0 0 0
21 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5,7-dihydroxy-3-(4-methoxyphenyl)-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C16H14O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-7,12,17-18H,8H2,1H3
4.3 InChlKey
XPZQBSCTDLGDBP-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)C2COC3=CC(=CC(=C3C2=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
