3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 51 0 0 0 0 0 0 0999 V2000
-0.9577 -1.3878 1.1561 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9586 1.3917 1.1508 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8577 -0.0069 -2.6139 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5558 -1.9879 -2.4154 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5659 1.9744 -2.4220 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2022 0.0073 0.7814 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7499 -4.1764 -1.1552 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7670 4.1631 -1.1685 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2722 0.0007 -0.6897 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1975 0.0022 -0.3097 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9688 -1.2440 -0.2235 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9717 1.2420 -0.2282 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1880 -0.0013 -1.2920 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5530 0.0075 1.0392 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5468 -2.1344 -1.0466 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5553 2.1265 -1.0538 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5338 0.0002 -0.9253 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8988 0.0088 1.4058 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8893 0.0052 0.4235 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5656 -2.4923 1.7278 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5689 2.4965 1.7190 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2049 -3.3272 -0.4596 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2167 3.3192 -0.4705 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1741 -3.4468 1.0117 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1826 3.4457 1.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4829 -2.5266 3.2198 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4831 2.5375 3.2107 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9335 -0.0102 -3.5503 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4945 0.0133 2.1782 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3172 -0.0017 -1.7843 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8332 0.0094 1.8490 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3527 -0.0023 -1.6369 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1052 0.0126 2.4707 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6475 -4.3084 1.4671 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6581 4.3075 1.4529 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4359 -2.5385 3.5395 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9742 -3.4099 3.6406 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9631 -1.6392 3.6447 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9590 1.6502 3.6404 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9767 3.4209 3.6288 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4355 2.5547 3.5280 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0289 -2.7522 -2.7875 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0426 2.7353 -2.7964 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4885 -0.0142 -4.5508 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5376 -0.9202 -3.4686 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5369 0.9009 -3.4757 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1272 0.9246 2.6622 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1284 -0.8945 2.6697 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5846 0.0144 2.2802 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 20 1 0 0 0 0
2 12 1 0 0 0 0
2 21 1 0 0 0 0
3 13 1 0 0 0 0
3 28 1 0 0 0 0
4 15 1 0 0 0 0
4 42 1 0 0 0 0
5 16 1 0 0 0 0
5 43 1 0 0 0 0
6 19 1 0 0 0 0
6 29 1 0 0 0 0
7 22 2 0 0 0 0
8 23 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 30 1 0 0 0 0
10 13 2 0 0 0 0
10 14 1 0 0 0 0
11 15 2 0 0 0 0
12 16 2 0 0 0 0
13 17 1 0 0 0 0
14 18 2 0 0 0 0
14 31 1 0 0 0 0
15 22 1 0 0 0 0
16 23 1 0 0 0 0
17 19 2 0 0 0 0
17 32 1 0 0 0 0
18 19 1 0 0 0 0
18 33 1 0 0 0 0
20 24 2 0 0 0 0
20 26 1 0 0 0 0
21 25 2 0 0 0 0
21 27 1 0 0 0 0
22 24 1 0 0 0 0
23 25 1 0 0 0 0
24 34 1 0 0 0 0
25 35 1 0 0 0 0
26 36 1 0 0 0 0
26 37 1 0 0 0 0
26 38 1 0 0 0 0
27 39 1 0 0 0 0
27 40 1 0 0 0 0
27 41 1 0 0 0 0
28 44 1 0 0 0 0
28 45 1 0 0 0 0
28 46 1 0 0 0 0
29 47 1 0 0 0 0
29 48 1 0 0 0 0
29 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(2,4-dimethoxyphenyl)-(3-hydroxy-6-methyl-4-oxopyran-2-yl)methyl]-3-hydroxy-6-methylpyran-4-one
4.2 InChl
InChI=1S/C21H20O8/c1-10-7-14(22)18(24)20(28-10)17(21-19(25)15(23)8-11(2)29-21)13-6-5-12(26-3)9-16(13)27-4/h5-9,17,24-25H,1-4H3
4.3 InChlKey
SVRODHIJFDMLFU-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=O)C(=C(O1)C(C2=C(C=C(C=C2)OC)OC)C3=C(C(=O)C=C(O3)C)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
