3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 38 0 1 0 0 0 0 0999 V2000
-0.8661 -2.1753 0.4994 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6773 -1.3957 -1.0826 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0107 -4.3087 0.4393 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9614 3.0545 0.0212 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1481 1.6929 0.3248 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3124 -0.8527 0.3848 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9522 -0.1821 -0.8241 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1514 -1.0948 0.2471 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1593 -0.0225 0.1776 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3393 0.3181 -0.5177 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4095 -2.4041 0.2543 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1301 -3.0988 0.4013 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3827 -0.2076 -0.4816 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8933 1.2132 0.7832 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4280 -0.5171 -0.7240 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5078 1.6072 -0.0328 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3212 0.8231 -0.5340 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8318 2.2437 0.7311 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7124 -0.0533 -0.4396 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7922 2.0708 0.2517 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0458 2.0486 0.0725 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8946 1.2407 0.0482 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5390 -0.3266 1.3195 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0027 -0.8758 -1.6747 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3504 0.6684 -1.1692 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3501 -2.9260 0.2195 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9617 1.3994 1.3111 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2976 -1.5266 -1.1035 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6558 2.2609 0.1315 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2681 0.6729 -1.0470 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6125 3.1958 1.2065 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5628 -0.7101 -0.6026 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9277 3.0796 0.6320 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5611 -1.3400 -1.4845 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7410 2.7469 -0.4724 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7884 0.9884 0.1256 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 12 1 0 0 0 0
2 13 1 0 0 0 0
2 34 1 0 0 0 0
3 12 2 0 0 0 0
4 21 1 0 0 0 0
4 35 1 0 0 0 0
5 22 1 0 0 0 0
5 36 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 23 1 0 0 0 0
7 10 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 9 1 0 0 0 0
8 11 2 0 0 0 0
9 13 2 0 0 0 0
9 14 1 0 0 0 0
10 15 2 0 0 0 0
10 16 1 0 0 0 0
11 12 1 0 0 0 0
11 26 1 0 0 0 0
13 17 1 0 0 0 0
14 18 2 0 0 0 0
14 27 1 0 0 0 0
15 19 1 0 0 0 0
15 28 1 0 0 0 0
16 20 2 0 0 0 0
16 29 1 0 0 0 0
17 21 2 0 0 0 0
17 30 1 0 0 0 0
18 21 1 0 0 0 0
18 31 1 0 0 0 0
19 22 2 0 0 0 0
19 32 1 0 0 0 0
20 22 1 0 0 0 0
20 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(2,4-dihydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-2H-furan-5-one
4.2 InChl
InChI=1S/C17H14O5/c18-11-3-1-10(2-4-11)7-16-14(9-17(21)22-16)13-6-5-12(19)8-15(13)20/h1-6,8-9,16,18-20H,7H2
4.3 InChlKey
AYXZYYUMEUUTRQ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1CC2C(=CC(=O)O2)C3=C(C=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
