3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 42 0 1 0 0 0 0 0999 V2000
4.9303 -1.3857 -0.0396 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5664 2.0142 0.6867 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0587 0.4072 -0.0626 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4567 0.0247 -2.3678 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6054 -0.5552 2.0068 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3493 -1.6493 0.7157 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0660 -1.5393 -0.0582 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5890 1.1873 -0.2017 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7835 0.9384 0.2440 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4486 -0.7795 -1.2552 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0736 0.6015 -1.2042 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2838 1.2120 0.4433 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9116 -0.6930 -1.2230 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4167 0.0040 0.0581 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1698 -0.3843 0.8806 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1281 -0.5222 0.3022 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2133 0.0742 0.1099 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3051 -0.6471 0.4012 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6902 -0.1694 0.2436 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7388 -1.0860 0.1657 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9529 1.1986 0.1718 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0501 -0.6345 0.0163 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2642 1.6500 0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3129 0.7335 -0.0556 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8047 -1.3401 -2.1252 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1553 0.5492 -1.3845 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6565 1.3192 -1.9172 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9869 2.0945 -0.1393 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0809 1.4884 1.4865 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4725 -1.6963 -1.2676 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5134 -0.7071 0.8907 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4940 1.8383 0.4547 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7819 -0.4447 -3.1549 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2519 1.0826 -0.2854 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2053 -1.6650 0.7711 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5381 -2.1539 0.2200 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1712 1.9485 0.2479 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4557 2.7186 -0.0283 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6973 -2.4368 0.0093 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5780 2.1593 -0.2327 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 15 1 0 0 0 0
2 9 1 0 0 0 0
2 32 1 0 0 0 0
3 14 1 0 0 0 0
3 16 1 0 0 0 0
4 13 1 0 0 0 0
4 33 1 0 0 0 0
5 15 2 0 0 0 0
6 16 2 0 0 0 0
7 22 1 0 0 0 0
7 39 1 0 0 0 0
8 24 1 0 0 0 0
8 40 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 15 1 0 0 0 0
10 11 1 0 0 0 0
10 13 1 0 0 0 0
10 25 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
12 14 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 14 1 0 0 0 0
13 30 1 0 0 0 0
14 31 1 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
17 34 1 0 0 0 0
18 19 1 0 0 0 0
18 35 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
20 22 1 0 0 0 0
20 36 1 0 0 0 0
21 23 2 0 0 0 0
21 37 1 0 0 0 0
22 24 2 0 0 0 0
23 24 1 0 0 0 0
23 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1R,3R,4R,5R)-1,4-dihydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
4.2 InChl
InChI=1S/C16H16O8/c17-9-3-1-8(5-10(9)18)2-4-13(19)23-11-6-16(22)7-12(14(11)20)24-15(16)21/h1-5,11-12,14,17-18,20,22H,6-7H2/b4-2+/t11-,12-,14-,16+/m1/s1
4.3 InChlKey
FXXATDNXMJKMSF-JUHZACGLSA-N
4.4 Canonical SMILES
C1[C@@H]2[C@@H]([C@@H](C[C@]1(C(=O)O2)O)OC(=O)/C=C/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
