3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 43 0 1 0 0 0 0 0999 V2000
-0.6937 0.5737 0.1144 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0935 -2.4588 0.3568 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0286 2.6440 -0.0874 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6322 -3.2824 0.5648 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7598 2.2127 -0.0967 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4978 -0.5338 -0.3210 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2321 -1.7729 0.5316 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1613 -1.0036 0.2476 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6476 0.2902 0.1198 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2277 -2.1331 0.4357 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9542 -0.1256 -0.2508 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5417 -1.2188 0.2411 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5188 1.3757 0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8978 1.1632 0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4075 -0.1314 0.1199 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8681 -0.6434 -1.1687 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3820 0.7682 0.7309 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2097 -0.2673 -1.1048 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7237 1.1441 0.7948 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6376 0.6264 -0.1231 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3298 -3.1785 -0.8518 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8055 3.3550 1.1279 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1472 2.5963 -1.4144 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2445 -0.7269 -1.3742 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8292 -2.6197 0.1754 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4621 -1.5967 1.5890 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4833 -0.2908 0.1165 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5473 -1.3419 -1.9369 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6931 1.1761 1.4656 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9214 -0.6709 -1.8190 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0577 1.8377 1.5609 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6825 0.9185 -0.0728 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4163 4.3458 0.8784 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0682 2.8364 1.7489 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7424 3.4766 1.6807 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1669 -2.7297 -1.3957 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4396 -3.1938 -1.4889 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5931 -4.2075 -0.5923 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8270 3.4493 -1.3370 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6711 1.7754 -1.9143 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2736 2.8973 -2.0011 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 9 1 0 0 0 0
2 12 1 0 0 0 0
2 21 1 0 0 0 0
3 13 1 0 0 0 0
3 22 1 0 0 0 0
4 10 2 0 0 0 0
5 14 1 0 0 0 0
5 23 1 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
6 24 1 0 0 0 0
7 10 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
9 13 1 0 0 0 0
11 16 2 0 0 0 0
11 17 1 0 0 0 0
12 15 2 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
15 27 1 0 0 0 0
16 18 1 0 0 0 0
16 28 1 0 0 0 0
17 19 2 0 0 0 0
17 29 1 0 0 0 0
18 20 2 0 0 0 0
18 30 1 0 0 0 0
19 20 1 0 0 0 0
19 31 1 0 0 0 0
20 32 1 0 0 0 0
21 36 1 0 0 0 0
21 37 1 0 0 0 0
21 38 1 0 0 0 0
22 33 1 0 0 0 0
22 34 1 0 0 0 0
22 35 1 0 0 0 0
23 39 1 0 0 0 0
23 40 1 0 0 0 0
23 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-5,7,8-trimethoxy-2-phenyl-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C18H18O5/c1-20-14-10-15(21-2)17(22-3)18-16(14)12(19)9-13(23-18)11-7-5-4-6-8-11/h4-8,10,13H,9H2,1-3H3/t13-/m0/s1
4.3 InChlKey
CQNKQOFKXLLWRE-ZDUSSCGKSA-N
4.4 Canonical SMILES
COC1=CC(=C(C2=C1C(=O)CC(O2)C3=CC=CC=C3)OC)OC
4.5 lsomeric SMILES
COC1=CC(=C(C2=C1C(=O)C[C@H](O2)C3=CC=CC=C3)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
