3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 40 0 1 0 0 0 0 0999 V2000
-0.8480 0.3733 -0.4843 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1396 -1.6980 -1.4025 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2994 -2.7779 0.2528 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0232 -1.5901 0.4911 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8094 3.1117 -0.3668 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4178 0.9038 -0.0606 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4457 2.4972 1.0563 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8590 -1.7366 -0.6805 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6429 -1.0410 -0.2523 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2854 -1.2205 0.9422 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0108 -1.6172 0.0381 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9405 -0.5205 -0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1911 0.5966 -0.3201 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6541 -0.6536 0.6753 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3052 -0.4826 0.1881 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7951 1.8320 -0.4464 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6319 -1.4645 0.1164 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9190 0.6715 0.9918 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9274 0.7603 0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1783 1.9095 -0.2509 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1874 1.1963 0.7443 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9004 -0.9397 -0.1309 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1782 0.3908 0.1829 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6319 1.4994 -1.3381 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3847 -2.2855 1.1916 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1346 -0.7402 1.8361 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2153 2.7162 -0.6894 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8478 -1.7276 -2.0678 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4134 -2.5011 -0.1271 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1509 1.3029 1.4307 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0023 0.8365 0.2127 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4248 -2.3549 0.5364 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7595 2.9863 -0.2012 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3803 2.6824 0.8606 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4871 -2.6226 -0.8310 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5223 0.7538 -2.1319 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9351 2.3271 -1.5035 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6523 1.8914 -1.3662 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 13 1 0 0 0 0
2 9 1 0 0 0 0
2 28 1 0 0 0 0
3 11 2 0 0 0 0
4 15 1 0 0 0 0
4 32 1 0 0 0 0
5 20 1 0 0 0 0
5 33 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
7 21 1 0 0 0 0
7 34 1 0 0 0 0
8 22 1 0 0 0 0
8 35 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
10 14 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
12 15 2 0 0 0 0
13 16 2 0 0 0 0
14 17 2 0 0 0 0
14 18 1 0 0 0 0
15 19 1 0 0 0 0
16 20 1 0 0 0 0
16 27 1 0 0 0 0
17 22 1 0 0 0 0
17 29 1 0 0 0 0
18 21 2 0 0 0 0
18 30 1 0 0 0 0
19 20 2 0 0 0 0
19 31 1 0 0 0 0
21 23 1 0 0 0 0
22 23 2 0 0 0 0
24 36 1 0 0 0 0
24 37 1 0 0 0 0
24 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(3,5-dihydroxy-4-methoxyphenyl)methyl]-2,4,6-trihydroxy-1-benzofuran-3-one
4.2 InChl
InChI=1S/C16H14O8/c1-23-14-10(19)2-7(3-11(14)20)6-16(22)15(21)13-9(18)4-8(17)5-12(13)24-16/h2-5,17-20,22H,6H2,1H3
4.3 InChlKey
YCDTYNVODFTPCZ-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1O)CC2(C(=O)C3=C(C=C(C=C3O2)O)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
