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
-0.6369 -0.3830 0.5454 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1288 1.7052 1.3752 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9330 2.7791 -0.4041 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6951 1.6897 -0.6688 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7032 -2.9643 0.4401 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6066 -2.7600 -0.7344 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1451 1.5030 0.8134 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6103 -1.1884 0.3556 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3662 1.0073 0.2457 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6044 1.0830 -0.9259 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6995 1.6210 -0.1195 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6749 0.5663 -0.0449 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9824 -0.5614 0.3485 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9396 0.4773 -0.5845 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0332 0.5721 -0.2858 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6409 -1.7630 0.5201 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9338 1.2777 -0.0392 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1579 -0.8729 -0.8202 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7102 -0.6363 -0.1163 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0194 -1.7957 0.2833 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3952 -1.4340 -0.5043 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1711 0.7165 0.2766 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4019 -0.6394 0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7558 2.1278 -1.2290 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1920 0.5714 -1.8060 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1062 -2.6553 0.8284 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5975 1.7995 2.0144 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7519 2.3341 0.1408 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3772 -1.4963 -1.2484 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7823 -0.6775 -0.2961 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0643 2.4266 -0.7346 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6417 -2.8101 0.2366 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5136 -2.9777 -0.4574 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8068 2.4105 0.9031 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1790 -0.4901 0.7239 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 27 1 0 0 0 0
3 11 2 0 0 0 0
4 15 1 0 0 0 0
4 31 1 0 0 0 0
5 20 1 0 0 0 0
5 32 1 0 0 0 0
6 21 1 0 0 0 0
6 33 1 0 0 0 0
7 22 1 0 0 0 0
7 34 1 0 0 0 0
8 23 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 24 1 0 0 0 0
10 25 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 26 1 0 0 0 0
17 22 1 0 0 0 0
17 28 1 0 0 0 0
18 21 2 0 0 0 0
18 29 1 0 0 0 0
19 20 2 0 0 0 0
19 30 1 0 0 0 0
21 23 1 0 0 0 0
22 23 2 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2,4,6-trihydroxy-2-[(3,4,5-trihydroxyphenyl)methyl]-1-benzofuran-3-one
4.2 InChl
InChI=1S/C15H12O8/c16-7-3-8(17)12-11(4-7)23-15(22,14(12)21)5-6-1-9(18)13(20)10(19)2-6/h1-4,16-20,22H,5H2
4.3 InChlKey
KZFYMOSMINTUQG-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=C(C=C(C(=C1O)O)O)CC2(C(=O)C3=C(C=C(C=C3O2)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
