3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 36 0 0 0 0 0 0 0999 V2000
-0.0301 -1.5046 0.1688 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2300 -2.0976 0.3050 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5907 -0.2693 -0.1171 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6175 -2.2136 0.0452 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2286 0.5476 0.2829 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7660 0.2297 0.2138 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7984 -0.0029 1.6054 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4089 2.0787 0.2701 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8281 1.1832 0.1360 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0413 -0.0373 -0.8663 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5829 0.8428 0.0691 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3887 -1.2075 0.2341 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9502 -0.4977 0.0872 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5824 1.8152 -0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2846 -0.8940 0.0258 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2757 0.0816 -0.0556 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9258 1.4335 -0.0748 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6307 -0.2791 -2.1183 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5409 0.7913 -0.1987 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9113 -1.0915 1.6185 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1712 0.2791 2.4603 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7986 0.4064 1.7982 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9408 2.5678 1.1336 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0508 2.5445 -0.6569 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4763 2.3327 0.3323 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0303 2.2461 0.1151 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0946 -0.2255 -0.6592 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3310 2.8729 -0.0291 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6436 2.2444 -0.1368 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3241 -0.6728 -2.8538 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6138 -0.0859 -2.4396 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5865 -2.2864 -0.0055 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4213 1.3706 -1.1205 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5199 1.4220 0.6966 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5339 0.3315 -0.2396 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 13 1 0 0 0 0
2 12 2 0 0 0 0
3 16 1 0 0 0 0
3 19 1 0 0 0 0
4 15 1 0 0 0 0
4 32 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 10 1 0 0 0 0
6 9 2 0 0 0 0
6 12 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 11 1 0 0 0 0
9 26 1 0 0 0 0
10 18 2 0 0 0 0
10 27 1 0 0 0 0
11 13 2 0 0 0 0
11 14 1 0 0 0 0
13 15 1 0 0 0 0
14 17 2 0 0 0 0
14 28 1 0 0 0 0
15 16 2 0 0 0 0
16 17 1 0 0 0 0
17 29 1 0 0 0 0
18 30 1 0 0 0 0
18 31 1 0 0 0 0
19 33 1 0 0 0 0
19 34 1 0 0 0 0
19 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
8-hydroxy-7-methoxy-3-(2-methylbut-3-en-2-yl)chromen-2-one
4.2 InChl
InChI=1S/C15H16O4/c1-5-15(2,3)10-8-9-6-7-11(18-4)12(16)13(9)19-14(10)17/h5-8,16H,1H2,2-4H3
4.3 InChlKey
KNZZAAGBIUZSNV-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C=C)C1=CC2=C(C(=C(C=C2)OC)O)OC1=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
