3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 37 0 1 0 0 0 0 0999 V2000
-0.2165 -0.9081 -0.1354 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9920 1.5177 -0.1956 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6893 2.7138 -0.4187 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9170 -3.2196 0.1009 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4617 -0.3786 -0.0933 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8533 0.2943 0.3246 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3823 1.5053 -0.4782 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8591 0.3715 -0.1756 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3526 0.1148 0.2128 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1123 1.6357 -0.3404 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1520 -0.8325 -0.1048 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2556 0.3733 -0.1346 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8458 -2.0408 -0.0266 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1441 0.1340 1.3607 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9404 -0.0703 -1.0380 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9432 -0.8369 -0.0357 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2404 -2.0413 0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5253 -0.0322 1.2575 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3215 -0.2365 -1.1412 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1140 -0.2174 0.0065 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3049 2.1539 1.0419 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5884 0.4273 1.3840 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8541 2.4196 -0.1014 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5944 1.4120 -1.5492 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3020 -2.9814 0.0141 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7004 0.2771 2.3422 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3396 -0.1002 -1.9427 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0304 -0.8375 -0.0055 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1374 -0.0163 2.1551 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7678 -0.3824 -2.1213 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8718 -3.0347 0.1178 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0521 1.5667 1.5849 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4125 2.2826 1.6627 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7257 3.1393 0.8241 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6967 -0.4937 -1.0301 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 11 1 0 0 0 0
2 12 1 0 0 0 0
2 21 1 0 0 0 0
3 10 2 0 0 0 0
4 17 1 0 0 0 0
4 31 1 0 0 0 0
5 20 1 0 0 0 0
5 35 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 22 1 0 0 0 0
7 10 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 10 1 0 0 0 0
8 11 2 0 0 0 0
8 12 1 0 0 0 0
9 14 2 0 0 0 0
9 15 1 0 0 0 0
11 13 1 0 0 0 0
12 16 2 0 0 0 0
13 17 2 0 0 0 0
13 25 1 0 0 0 0
14 18 1 0 0 0 0
14 26 1 0 0 0 0
15 19 2 0 0 0 0
15 27 1 0 0 0 0
16 17 1 0 0 0 0
16 28 1 0 0 0 0
18 20 2 0 0 0 0
18 29 1 0 0 0 0
19 20 1 0 0 0 0
19 30 1 0 0 0 0
21 32 1 0 0 0 0
21 33 1 0 0 0 0
21 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-7-hydroxy-2-(4-hydroxyphenyl)-5-methoxy-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C16H14O5/c1-20-14-6-11(18)7-15-16(14)12(19)8-13(21-15)9-2-4-10(17)5-3-9/h2-7,13,17-18H,8H2,1H3/t13-/m0/s1
4.3 InChlKey
CWZLMWSCLBFCBY-ZDUSSCGKSA-N
4.4 Canonical SMILES
COC1=CC(=CC2=C1C(=O)CC(O2)C3=CC=C(C=C3)O)O
4.5 lsomeric SMILES
COC1=CC(=CC2=C1C(=O)C[C@H](O2)C3=CC=C(C=C3)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
