3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 36 0 1 0 0 0 0 0999 V2000
-1.2663 -1.5559 0.1417 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0123 2.5409 0.1555 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9642 -1.3851 -0.4703 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2713 -1.0936 -0.8109 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1620 0.4249 0.1308 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3379 1.1006 0.8246 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2041 -0.8827 0.8245 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0656 1.3168 0.1274 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3639 0.6181 0.0153 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6544 0.5152 0.3885 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3879 -0.7796 0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5501 1.3441 -0.1203 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5981 -1.4517 -0.1691 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1887 -0.5592 1.0856 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3150 1.0585 -0.7044 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7595 0.6662 -0.2780 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7830 -0.7285 -0.3074 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4088 -1.1014 0.6815 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5350 0.5163 -1.1084 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0819 -0.5637 -0.4153 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3875 0.2340 -0.9278 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2403 1.0393 1.9169 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3620 2.1769 0.6090 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6383 -1.5793 0.8199 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4936 -0.7301 1.8731 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5520 2.4305 -0.1165 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6141 -2.5389 -0.1891 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6809 -0.9802 1.9484 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8965 1.8979 -1.2526 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6813 1.2317 -0.3860 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8253 -1.9413 1.2312 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0542 0.9388 -1.9643 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7958 -2.3432 -0.4669 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4989 -1.8325 -0.2207 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 8 2 0 0 0 0
3 17 1 0 0 0 0
3 33 1 0 0 0 0
4 20 1 0 0 0 0
4 34 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 21 1 0 0 0 0
6 10 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 9 1 0 0 0 0
9 11 2 0 0 0 0
9 12 1 0 0 0 0
10 14 2 0 0 0 0
10 15 1 0 0 0 0
11 13 1 0 0 0 0
12 16 2 0 0 0 0
12 26 1 0 0 0 0
13 17 2 0 0 0 0
13 27 1 0 0 0 0
14 18 1 0 0 0 0
14 28 1 0 0 0 0
15 19 2 0 0 0 0
15 29 1 0 0 0 0
16 17 1 0 0 0 0
16 30 1 0 0 0 0
18 20 2 0 0 0 0
18 31 1 0 0 0 0
19 20 1 0 0 0 0
19 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-hydroxy-3-[(4-hydroxyphenyl)methyl]-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C16H14O4/c17-12-3-1-10(2-4-12)7-11-9-20-15-8-13(18)5-6-14(15)16(11)19/h1-6,8,11,17-18H,7,9H2
4.3 InChlKey
KKCLNMWDNUQXPP-UHFFFAOYSA-N
4.4 Canonical SMILES
C1C(C(=O)C2=C(O1)C=C(C=C2)O)CC3=CC=C(C=C3)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
