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
1.8532 -0.6101 -1.8100 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8951 -1.1405 -0.2941 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1494 -2.9700 -0.1971 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0652 1.5467 -0.5833 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8000 -2.4034 -0.1485 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8558 -1.0155 -0.8572 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0903 0.1972 -0.4415 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5689 -1.7594 0.3028 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2733 0.1183 -0.1663 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7326 1.4278 -0.3241 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0080 1.2354 0.2222 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6470 -0.9485 0.9953 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0115 2.5593 0.0646 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3563 2.4652 0.3376 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4271 1.0811 0.4934 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0376 -0.9816 0.4249 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0085 -0.1147 0.3706 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2516 -1.3122 -0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3683 -0.2185 2.0875 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6402 2.8434 -0.4379 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2117 -1.7127 -1.4054 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8169 -2.0641 1.0424 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4459 3.5468 0.1768 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9004 3.3571 0.6389 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3058 -1.4158 -2.1137 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0027 1.9488 0.7959 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4484 -1.9954 0.4679 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0555 -0.6422 -0.6135 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7210 -0.3334 0.9849 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4328 -3.4967 -0.5905 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0672 -0.2376 0.5715 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3686 -0.1906 2.5082 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1327 0.3668 2.5876 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7035 2.7521 -0.6830 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5834 3.1967 0.5974 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2112 3.5580 -1.1486 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 9 1 0 0 0 0
2 18 1 0 0 0 0
3 8 1 0 0 0 0
3 30 1 0 0 0 0
4 10 1 0 0 0 0
4 20 1 0 0 0 0
5 18 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 1 0 0 0 0
7 10 2 0 0 0 0
8 12 1 0 0 0 0
8 22 1 0 0 0 0
9 11 2 0 0 0 0
10 13 1 0 0 0 0
11 14 1 0 0 0 0
11 15 1 0 0 0 0
12 16 1 0 0 0 0
12 19 2 0 0 0 0
13 14 2 0 0 0 0
13 23 1 0 0 0 0
14 24 1 0 0 0 0
15 17 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 18 1 0 0 0 0
17 31 1 0 0 0 0
19 32 1 0 0 0 0
19 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
8-(1,2-dihydroxy-3-methylbut-3-enyl)-7-methoxychromen-2-one
4.2 InChl
InChI=1S/C15H16O5/c1-8(2)13(17)14(18)12-10(19-3)6-4-9-5-7-11(16)20-15(9)12/h4-7,13-14,17-18H,1H2,2-3H3
4.3 InChlKey
DKEANOQWICTXTP-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=C)C(C(C1=C(C=CC2=C1OC(=O)C=C2)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
