3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 45 0 1 0 0 0 0 0999 V2000
0.7896 -1.3830 0.2918 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6504 2.7144 0.0949 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2122 2.7985 -0.1355 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5054 -1.3694 -0.2452 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7270 -0.7741 -0.8198 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9510 -3.5061 -0.5366 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5821 0.6327 0.1560 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7501 1.3744 0.7937 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2647 -0.6479 0.9206 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6697 1.4896 0.1300 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9498 0.7511 0.0765 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9346 -0.6452 0.1406 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0748 0.8032 0.3642 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1579 1.4368 -0.0748 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1282 -1.3582 0.0179 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3500 0.7191 -0.1770 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3350 -0.6753 -0.1359 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7148 1.3015 -0.7706 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6622 -0.2250 1.1013 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6491 1.4435 -0.3397 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1257 -2.8174 0.0636 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9423 0.7717 -1.1683 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8898 -0.7549 0.7036 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5298 -0.2565 -0.4311 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2708 -1.8235 -0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7955 0.3949 -0.8955 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7417 2.4381 0.5223 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6731 1.3658 1.8892 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1264 -1.3203 0.9356 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0114 -0.4505 1.9654 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2662 2.1006 -1.3547 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1805 -0.6157 1.9936 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0235 1.7621 0.6384 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4147 0.8239 -0.8179 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5360 2.3256 -0.9792 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3094 -3.2999 0.6266 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4358 1.1634 -2.0536 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2905 -1.5501 1.3229 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3420 3.1863 0.0407 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3693 -2.3146 -0.0765 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6281 -2.7104 -0.0290 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4925 -1.4813 0.9964 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2237 -2.1149 -0.4741 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 12 1 0 0 0 0
2 10 2 0 0 0 0
3 14 1 0 0 0 0
3 39 1 0 0 0 0
4 17 1 0 0 0 0
4 40 1 0 0 0 0
5 24 1 0 0 0 0
5 25 1 0 0 0 0
6 21 2 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
7 26 1 0 0 0 0
8 13 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
11 14 2 0 0 0 0
12 15 2 0 0 0 0
13 18 2 0 0 0 0
13 19 1 0 0 0 0
14 16 1 0 0 0 0
15 17 1 0 0 0 0
15 21 1 0 0 0 0
16 17 2 0 0 0 0
16 20 1 0 0 0 0
18 22 1 0 0 0 0
18 31 1 0 0 0 0
19 23 2 0 0 0 0
19 32 1 0 0 0 0
20 33 1 0 0 0 0
20 34 1 0 0 0 0
20 35 1 0 0 0 0
21 36 1 0 0 0 0
22 24 2 0 0 0 0
22 37 1 0 0 0 0
23 24 1 0 0 0 0
23 38 1 0 0 0 0
25 41 1 0 0 0 0
25 42 1 0 0 0 0
25 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3R)-5,7-dihydroxy-3-[(4-methoxyphenyl)methyl]-6-methyl-4-oxo-2,3-dihydrochromene-8-carbaldehyde
4.2 InChl
InChI=1S/C19H18O6/c1-10-16(21)14(8-20)19-15(17(10)22)18(23)12(9-25-19)7-11-3-5-13(24-2)6-4-11/h3-6,8,12,21-22H,7,9H2,1-2H3/t12-/m1/s1
4.3 InChlKey
RDMYSZGUHAXMQC-GFCCVEGCSA-N
4.4 Canonical SMILES
CC1=C(C(=C2C(=C1O)C(=O)C(CO2)CC3=CC=C(C=C3)OC)C=O)O
4.5 lsomeric SMILES
CC1=C(C(=C2C(=C1O)C(=O)[C@@H](CO2)CC3=CC=C(C=C3)OC)C=O)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
