3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 44 0 1 0 0 0 0 0999 V2000
0.6799 1.0044 0.7796 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9108 -2.2894 1.1678 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4463 -2.9623 0.0262 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8963 -2.3717 -0.5957 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1350 2.2009 -0.3115 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1734 0.9605 0.0549 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2124 -1.2627 0.4789 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9334 -0.9693 -0.8345 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0896 -0.0388 1.3807 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1859 -1.7763 0.1921 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2411 -0.7438 0.0941 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3271 -0.4565 -0.5984 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9239 0.5883 0.3796 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5340 -1.0906 -0.3072 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8952 1.5793 0.2286 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5526 0.9138 -0.4669 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3942 -1.3505 -0.5105 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5051 -0.0973 -0.4378 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1854 1.2351 -0.1750 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8451 1.3900 -0.2477 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6868 -0.8744 -0.2913 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9122 0.4960 -0.1599 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7419 3.5423 -0.0256 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3323 2.3730 0.1797 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9933 -1.8802 -1.4466 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3767 -0.2499 -1.4492 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0623 0.3652 1.6777 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3840 -0.3140 2.3353 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0012 -3.0513 0.5701 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5900 2.5974 0.4477 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7335 1.6235 -0.5446 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2336 -2.4204 -0.6130 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5125 -0.3594 -0.7523 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9494 2.4659 -0.1573 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5141 -1.5755 -0.2240 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1497 -2.9758 -0.4663 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6196 4.1770 -0.1858 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4493 3.6615 1.0232 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9662 3.8906 -0.7161 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3973 2.5648 0.3468 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7967 2.7627 1.0520 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0551 2.8923 -0.7440 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 7 1 0 0 0 0
2 29 1 0 0 0 0
3 10 2 0 0 0 0
4 14 1 0 0 0 0
4 36 1 0 0 0 0
5 19 1 0 0 0 0
5 23 1 0 0 0 0
6 22 1 0 0 0 0
6 24 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
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 16 2 0 0 0 0
12 17 1 0 0 0 0
13 15 2 0 0 0 0
14 18 1 0 0 0 0
15 19 1 0 0 0 0
15 30 1 0 0 0 0
16 20 1 0 0 0 0
16 31 1 0 0 0 0
17 21 2 0 0 0 0
17 32 1 0 0 0 0
18 19 2 0 0 0 0
18 33 1 0 0 0 0
20 22 2 0 0 0 0
20 34 1 0 0 0 0
21 22 1 0 0 0 0
21 35 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
24 40 1 0 0 0 0
24 41 1 0 0 0 0
24 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S)-3,5-dihydroxy-7-methoxy-3-[(4-methoxyphenyl)methyl]-2H-chromen-4-one
4.2 InChl
InChI=1S/C18H18O6/c1-22-12-5-3-11(4-6-12)9-18(21)10-24-15-8-13(23-2)7-14(19)16(15)17(18)20/h3-8,19,21H,9-10H2,1-2H3/t18-/m0/s1
4.3 InChlKey
LZSFFWMTNAFHNX-SFHVURJKSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)CC2(COC3=CC(=CC(=C3C2=O)O)OC)O
4.5 lsomeric SMILES
COC1=CC=C(C=C1)C[C@@]2(COC3=CC(=CC(=C3C2=O)O)OC)O
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
