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
-0.1782 -0.6724 -0.1595 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2507 3.1719 -0.0569 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6845 2.2609 0.1142 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2142 -2.4544 -0.0309 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4398 -0.9428 -0.2303 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9704 0.3905 0.3930 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6475 1.7222 -0.2818 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7164 0.8574 -0.0273 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4326 0.0343 0.2262 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8159 2.0269 -0.0937 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1688 -0.4275 -0.0865 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1004 1.0319 0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0108 -1.5403 -0.1026 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2356 -0.1560 1.3501 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9746 -0.1032 -1.0511 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3933 -1.3682 -0.0268 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9362 -0.0854 0.0542 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5825 -0.4844 1.1965 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3216 -0.4316 -1.2048 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1256 -0.6221 -0.0809 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6171 -2.2079 0.0489 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7395 0.4547 1.4668 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2382 2.5296 0.1657 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8310 1.7051 -1.3620 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5919 -2.5417 -0.1633 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8274 -0.0522 2.3518 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3625 0.0294 -1.9388 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0041 0.0970 0.1157 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2038 -0.6317 2.0757 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7319 -0.5387 -2.2053 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6508 2.1633 0.1601 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8886 -1.7263 0.9944 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9787 -1.6502 -0.8218 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1171 -3.1819 0.0329 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6450 -0.9967 -1.1796 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 10 2 0 0 0 0
3 12 1 0 0 0 0
3 31 1 0 0 0 0
4 16 1 0 0 0 0
4 21 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 1 0 0 0 0
8 12 2 0 0 0 0
9 14 2 0 0 0 0
9 15 1 0 0 0 0
11 13 2 0 0 0 0
12 17 1 0 0 0 0
13 16 1 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 2 0 0 0 0
17 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
5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C16H14O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-7,14,17-18H,8H2,1H3
4.3 InChlKey
DJOJDHGQRNZXQQ-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC(=C2C(=O)CC(OC2=C1)C3=CC=C(C=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
