3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 38 0 1 0 0 0 0 0999 V2000
0.2657 -2.6813 -0.3970 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5001 1.5017 1.2893 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3517 -3.3942 0.2129 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5849 0.9101 -2.4619 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0944 1.8391 0.8327 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6786 -0.3717 1.2855 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5941 -0.5754 0.5068 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3097 -1.7301 1.6025 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6565 0.5923 0.6308 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7583 -1.7188 -0.2765 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6280 0.3679 0.5391 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3948 -2.6531 0.4128 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7982 0.1568 -0.1940 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9201 -1.9379 -1.0158 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1782 0.3064 -0.6309 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0321 1.7615 1.2924 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9442 -0.9949 -0.9686 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0754 1.1899 -1.2311 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9295 2.6448 0.6923 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8824 1.1296 -0.1692 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4510 2.3592 -0.5696 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7884 1.2981 -1.3827 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4007 0.0465 2.2640 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7144 -2.2576 2.3595 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3172 -1.5982 2.0155 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0307 -2.8300 -1.6251 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8954 -0.5879 -1.1759 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6348 1.9988 2.2756 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8484 -1.1888 -1.5388 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2220 3.5552 1.2074 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1492 3.0556 -1.0263 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2271 2.1194 1.1150 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6319 0.6074 -1.3097 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2336 1.1275 -2.3093 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1607 2.3268 -1.4088 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1876 1.6272 -2.7237 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 12 1 0 0 0 0
2 11 1 0 0 0 0
2 32 1 0 0 0 0
3 12 2 0 0 0 0
4 18 1 0 0 0 0
4 36 1 0 0 0 0
5 20 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 23 1 0 0 0 0
7 10 2 0 0 0 0
7 11 1 0 0 0 0
8 12 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 15 2 0 0 0 0
9 16 1 0 0 0 0
10 14 1 0 0 0 0
11 13 2 0 0 0 0
13 17 1 0 0 0 0
13 20 1 0 0 0 0
14 17 2 0 0 0 0
14 26 1 0 0 0 0
15 18 1 0 0 0 0
15 27 1 0 0 0 0
16 19 2 0 0 0 0
16 28 1 0 0 0 0
17 29 1 0 0 0 0
18 21 2 0 0 0 0
19 21 1 0 0 0 0
19 30 1 0 0 0 0
20 22 1 0 0 0 0
21 31 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
4. 国际命名与标识
4.1 IUPAC Name
6-acetyl-5-hydroxy-4-(3-hydroxyphenyl)-3,4-dihydrochromen-2-one
4.2 InChl
InChI=1S/C17H14O5/c1-9(18)12-5-6-14-16(17(12)21)13(8-15(20)22-14)10-3-2-4-11(19)7-10/h2-7,13,19,21H,8H2,1H3
4.3 InChlKey
KSQOWFTZUYWODM-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=O)C1=C(C2=C(C=C1)OC(=O)CC2C3=CC(=CC=C3)O)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
