3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 47 0 1 0 0 0 0 0999 V2000
-0.5110 -0.6955 -0.1230 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5154 2.0127 -0.0889 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1462 3.0568 -0.1757 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9983 -0.2749 -0.0956 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7582 -2.7444 -0.1490 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7772 -0.5800 0.0867 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2130 0.4246 0.4381 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8428 1.7197 -0.2819 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4748 0.7197 -0.1116 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6432 1.9396 -0.1659 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8501 -0.5308 -0.1158 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6998 0.1538 0.3444 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8688 0.8123 -0.1000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6230 -1.6922 -0.1429 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6363 -0.3531 -0.1066 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0152 -1.6022 -0.1331 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4623 0.0370 1.5066 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3074 0.0234 -0.9044 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8324 -0.2101 1.4201 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6775 -0.2237 -0.9909 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4399 -0.3404 0.1711 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8119 2.5757 1.1869 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6519 -0.2156 -1.3610 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1033 -3.3101 1.1140 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3332 -0.7022 -1.2216 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9304 0.4975 1.4988 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3635 2.5704 0.1718 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0757 1.6908 -1.3522 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1419 -2.6670 -0.1619 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0037 0.1364 2.4867 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7283 0.0999 -1.8206 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4214 -0.2998 2.3287 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0843 -0.3162 -1.9921 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1369 3.6090 1.0382 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6254 2.0190 1.6623 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9330 2.5753 1.8397 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7296 -0.1542 -1.1869 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3370 0.6729 -1.9174 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4435 -1.1174 -1.9453 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7012 -4.2079 0.9353 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2017 -3.5939 1.6660 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6982 -2.6049 1.7029 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4050 -0.8910 -1.1009 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9157 -1.5614 -1.7576 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2347 0.2292 -1.7895 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 13 1 0 0 0 0
2 22 1 0 0 0 0
3 10 2 0 0 0 0
4 15 1 0 0 0 0
4 23 1 0 0 0 0
5 16 1 0 0 0 0
5 24 1 0 0 0 0
6 21 1 0 0 0 0
6 25 1 0 0 0 0
7 8 1 0 0 0 0
7 12 1 0 0 0 0
7 26 1 0 0 0 0
8 10 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 13 2 0 0 0 0
11 14 2 0 0 0 0
12 17 2 0 0 0 0
12 18 1 0 0 0 0
13 15 1 0 0 0 0
14 16 1 0 0 0 0
14 29 1 0 0 0 0
15 16 2 0 0 0 0
17 19 1 0 0 0 0
17 30 1 0 0 0 0
18 20 2 0 0 0 0
18 31 1 0 0 0 0
19 21 2 0 0 0 0
19 32 1 0 0 0 0
20 21 1 0 0 0 0
20 33 1 0 0 0 0
22 34 1 0 0 0 0
22 35 1 0 0 0 0
22 36 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
25 43 1 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-5,6,7-trimethoxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C19H20O6/c1-21-12-7-5-11(6-8-12)14-9-13(20)17-15(25-14)10-16(22-2)18(23-3)19(17)24-4/h5-8,10,14H,9H2,1-4H3/t14-/m0/s1
4.3 InChlKey
AENXIAWIJGWYCP-AWEZNQCLSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)C2CC(=O)C3=C(C(=C(C=C3O2)OC)OC)OC
4.5 lsomeric SMILES
COC1=CC=C(C=C1)[C@@H]2CC(=O)C3=C(C(=C(C=C3O2)OC)OC)OC
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
