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
-0.0102 -0.6411 -0.1367 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6011 3.1315 -0.0967 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9879 2.1081 0.0991 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3088 -2.6188 0.0382 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2774 -0.6158 -0.2263 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7520 0.4681 0.3944 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3639 1.7707 -0.3026 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3468 -0.4598 -0.0634 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9552 0.7983 -0.0249 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1120 2.0082 -0.1148 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2291 0.1794 0.2290 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1344 -1.6118 -0.0571 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3457 0.9076 0.0540 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5234 -1.5048 0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0450 0.0479 1.3528 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7738 0.0435 -1.0479 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1270 -0.2482 0.0807 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4986 -2.9644 -0.1200 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4052 -0.2194 1.1999 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1343 -0.2238 -1.2010 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9500 -0.3554 -0.0770 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5212 0.5400 1.4677 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9163 2.6131 0.1286 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5453 1.7432 -1.3828 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6354 0.1508 2.3541 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1533 0.1303 -1.9355 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2096 -0.1625 0.1411 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7030 -2.9867 -0.8728 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2050 -3.7515 -0.4019 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0725 -3.2225 0.8549 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0357 -0.3208 2.0790 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5461 -0.3301 -2.2011 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3478 2.8347 0.1430 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2416 -2.3496 0.0945 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4815 -0.6778 -1.1753 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 8 1 0 0 0 0
2 10 2 0 0 0 0
3 13 1 0 0 0 0
3 33 1 0 0 0 0
4 14 1 0 0 0 0
4 34 1 0 0 0 0
5 21 1 0 0 0 0
5 35 1 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
6 22 1 0 0 0 0
7 10 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 9 1 0 0 0 0
8 12 2 0 0 0 0
9 10 1 0 0 0 0
9 13 2 0 0 0 0
11 15 2 0 0 0 0
11 16 1 0 0 0 0
12 14 1 0 0 0 0
12 18 1 0 0 0 0
13 17 1 0 0 0 0
14 17 2 0 0 0 0
15 19 1 0 0 0 0
15 25 1 0 0 0 0
16 20 2 0 0 0 0
16 26 1 0 0 0 0
17 27 1 0 0 0 0
18 28 1 0 0 0 0
18 29 1 0 0 0 0
18 30 1 0 0 0 0
19 21 2 0 0 0 0
19 31 1 0 0 0 0
20 21 1 0 0 0 0
20 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5,7-dihydroxy-2-(4-hydroxyphenyl)-8-methyl-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C16H14O5/c1-8-11(18)6-12(19)15-13(20)7-14(21-16(8)15)9-2-4-10(17)5-3-9/h2-6,14,17-19H,7H2,1H3
4.3 InChlKey
GMVYLXBMPRDZDR-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C2C(=C(C=C1O)O)C(=O)CC(O2)C3=CC=C(C=C3)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
