3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 36 0 0 0 0 0 0 0999 V2000
0.1456 -0.9923 0.0063 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0440 1.4308 -0.2449 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0639 2.5711 -0.2108 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7164 2.6217 -0.2692 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9977 -3.3080 0.0490 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4293 -0.6222 0.1334 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9195 0.2768 -0.1214 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2232 -0.9264 -0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8662 0.1908 -0.0381 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1602 1.5352 -0.1826 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3162 0.2830 -0.1558 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3170 1.4153 -0.1355 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3238 -0.0218 0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9203 -2.1334 0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0112 -0.9256 -0.0980 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3149 -2.1315 -0.0068 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9897 -0.0382 1.2332 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0385 -0.2073 -1.1763 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3692 -0.2397 1.2753 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4181 -0.4089 -1.1342 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0836 -0.4253 0.0916 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4213 2.0559 0.9803 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3801 -3.0742 0.0978 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0984 -0.9234 -0.1256 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4463 0.1044 2.1642 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5337 -0.1977 -2.1393 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8757 -0.2503 2.2367 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9691 -0.5528 -2.0597 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0096 2.3556 -0.1731 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8013 3.0556 0.7524 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5703 2.1507 1.6624 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2182 1.4802 1.4614 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9516 -3.1211 0.0146 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7221 -0.6032 1.0607 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 9 1 0 0 0 0
2 11 1 0 0 0 0
2 22 1 0 0 0 0
3 12 1 0 0 0 0
3 29 1 0 0 0 0
4 10 2 0 0 0 0
5 16 1 0 0 0 0
5 33 1 0 0 0 0
6 21 1 0 0 0 0
6 34 1 0 0 0 0
7 8 2 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
8 14 1 0 0 0 0
9 12 2 0 0 0 0
9 13 1 0 0 0 0
10 12 1 0 0 0 0
11 15 2 0 0 0 0
13 17 2 0 0 0 0
13 18 1 0 0 0 0
14 16 2 0 0 0 0
14 23 1 0 0 0 0
15 16 1 0 0 0 0
15 24 1 0 0 0 0
17 19 1 0 0 0 0
17 25 1 0 0 0 0
18 20 2 0 0 0 0
18 26 1 0 0 0 0
19 21 2 0 0 0 0
19 27 1 0 0 0 0
20 21 1 0 0 0 0
20 28 1 0 0 0 0
22 30 1 0 0 0 0
22 31 1 0 0 0 0
22 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3,7-dihydroxy-2-(4-hydroxyphenyl)-5-methoxychromen-4-one
4.2 InChl
InChI=1S/C16H12O6/c1-21-11-6-10(18)7-12-13(11)14(19)15(20)16(22-12)8-2-4-9(17)5-3-8/h2-7,17-18,20H,1H3
4.3 InChlKey
ZWWRUVANJRMPKX-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC(=CC2=C1C(=O)C(=C(O2)C3=CC=C(C=C3)O)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
