3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 39 0 0 0 0 0 0 0999 V2000
0.2836 -1.5094 0.5407 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4885 3.2453 0.4696 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5858 1.1290 -0.7114 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6138 -1.5174 -0.6478 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3817 0.8500 0.5046 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3572 -0.3177 0.3123 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8098 0.7791 0.9430 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6883 -0.2402 -0.0953 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2153 2.0923 0.2877 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2895 1.0015 -0.3133 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5479 2.1677 -0.1203 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4442 -1.4870 -0.2911 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7739 0.7133 -0.2142 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4265 -2.6848 0.3565 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7087 -2.7398 -0.0326 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6426 -0.2707 -0.5158 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3765 -3.9164 0.6347 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5791 -0.2715 -1.6905 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7421 -1.4931 0.3579 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2004 4.4697 0.2253 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0639 1.6764 1.5238 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9327 -0.0197 1.6775 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0680 3.1019 -0.3051 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7567 1.5806 -0.8739 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2357 -3.6772 -0.1676 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2060 -4.8321 0.4900 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7368 -3.9064 1.6684 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2434 -3.9599 -0.0323 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4774 0.6412 -2.2868 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6178 -0.3356 -1.3510 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3704 -1.1237 -2.3451 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0059 -1.5746 1.1556 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6257 -2.3925 -0.2578 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7328 -1.5323 0.8239 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9971 0.2566 -0.8111 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5059 4.5599 -0.8228 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5090 5.2812 0.4185 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0364 4.6090 0.9191 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 14 1 0 0 0 0
2 9 1 0 0 0 0
2 20 1 0 0 0 0
3 10 1 0 0 0 0
3 35 1 0 0 0 0
4 12 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 9 2 0 0 0 0
6 8 2 0 0 0 0
7 13 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
9 11 1 0 0 0 0
10 11 2 0 0 0 0
11 23 1 0 0 0 0
12 15 1 0 0 0 0
13 16 2 0 0 0 0
13 24 1 0 0 0 0
14 15 2 0 0 0 0
14 17 1 0 0 0 0
15 25 1 0 0 0 0
16 18 1 0 0 0 0
16 19 1 0 0 0 0
17 26 1 0 0 0 0
17 27 1 0 0 0 0
17 28 1 0 0 0 0
18 29 1 0 0 0 0
18 30 1 0 0 0 0
18 31 1 0 0 0 0
19 32 1 0 0 0 0
19 33 1 0 0 0 0
19 34 1 0 0 0 0
20 36 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-hydroxy-7-methoxy-2-methyl-8-(3-methylbut-2-enyl)chromen-4-one
4.2 InChl
InChI=1S/C16H18O4/c1-9(2)5-6-11-14(19-4)8-13(18)15-12(17)7-10(3)20-16(11)15/h5,7-8,18H,6H2,1-4H3
4.3 InChlKey
KVNRDSLYCOJCRD-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=O)C2=C(O1)C(=C(C=C2O)OC)CC=C(C)C
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
