3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 37 0 1 0 0 0 0 0999 V2000
2.3649 0.0315 1.8527 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4463 -0.6010 -1.7649 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0765 2.1049 0.1518 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4988 0.7915 -0.2369 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6898 0.1512 -0.4234 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9380 -0.5751 0.6213 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5070 -0.2118 0.3951 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9083 -0.1155 -0.4987 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1387 1.1166 0.1695 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4616 -1.2197 0.4117 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8049 -0.9002 0.2022 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3440 -0.5606 -0.2995 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1535 0.4291 -0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1991 1.4439 -0.0407 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8518 -1.9076 0.2094 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6195 -2.0325 -0.1652 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3438 0.3343 -0.2463 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1237 -1.5563 0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5177 -0.1555 -0.2353 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6138 3.4329 -0.0854 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0105 -1.6612 0.7530 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9169 0.9742 -0.5805 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1728 -2.2537 0.5874 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5587 2.4504 -0.2217 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2236 -0.3566 2.0914 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5846 -2.9440 0.3832 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2145 -2.5822 -1.0203 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6936 -2.2445 -0.1235 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1744 -2.4305 0.7515 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2419 -1.5469 -1.6691 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1591 1.3991 -0.3419 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3735 0.0231 -0.1040 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9106 -2.3027 0.0075 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4915 4.0874 -0.0655 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0557 3.7758 0.7108 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1663 3.5330 -1.0802 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 25 1 0 0 0 0
2 8 1 0 0 0 0
2 30 1 0 0 0 0
3 9 1 0 0 0 0
3 20 1 0 0 0 0
4 13 1 0 0 0 0
4 19 1 0 0 0 0
5 19 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 21 1 0 0 0 0
7 9 2 0 0 0 0
7 10 1 0 0 0 0
8 12 1 0 0 0 0
8 22 1 0 0 0 0
9 14 1 0 0 0 0
10 11 2 0 0 0 0
10 23 1 0 0 0 0
11 13 1 0 0 0 0
11 15 1 0 0 0 0
12 16 1 0 0 0 0
12 17 2 0 0 0 0
13 14 2 0 0 0 0
14 24 1 0 0 0 0
15 18 2 0 0 0 0
15 26 1 0 0 0 0
16 27 1 0 0 0 0
16 28 1 0 0 0 0
16 29 1 0 0 0 0
17 31 1 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 34 1 0 0 0 0
20 35 1 0 0 0 0
20 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-(1,2-dihydroxy-3-methylbut-3-enyl)-7-methoxychromen-2-one
4.2 InChl
InChI=1S/C15H16O5/c1-8(2)14(17)15(18)10-6-9-4-5-13(16)20-11(9)7-12(10)19-3/h4-7,14-15,17-18H,1H2,2-3H3
4.3 InChlKey
PMZIJDMODGMWOR-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=C)C(C(C1=C(C=C2C(=C1)C=CC(=O)O2)OC)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
