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
-0.2176 -2.1652 0.0640 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9591 1.9136 0.2403 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6905 -0.6913 0.8705 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9152 -2.8836 -0.3156 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5096 -0.5644 -0.6269 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7673 0.1836 -0.2151 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9410 -0.3406 -1.0097 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6149 0.4319 -0.5879 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1527 -1.1136 0.1029 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7219 1.2022 -0.1659 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1130 -1.9560 -0.2885 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7931 -0.0225 0.1809 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4617 -1.4220 0.4677 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0392 0.9088 0.1987 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4081 -0.4008 0.5145 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4745 1.1127 0.4283 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3146 1.3702 1.6472 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4261 2.2592 -0.5466 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6840 2.1780 -0.9588 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3511 -1.2349 -1.4960 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9970 0.4268 -1.7881 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9013 1.4495 -0.8344 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4479 2.2263 -0.4092 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8691 -0.8200 0.9198 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7331 -2.4453 0.7107 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3460 1.5961 1.3580 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3365 0.5002 2.3118 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9155 2.2157 2.2166 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4911 2.3192 -1.1087 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5086 3.2134 -0.0134 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2639 2.1945 -1.2481 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7605 -1.6442 1.0523 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2557 1.2966 -1.2665 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0025 2.4823 -1.7596 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3820 2.9967 -0.7639 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 11 1 0 0 0 0
2 14 1 0 0 0 0
2 19 1 0 0 0 0
3 15 1 0 0 0 0
3 32 1 0 0 0 0
4 11 2 0 0 0 0
5 7 1 0 0 0 0
5 8 2 0 0 0 0
5 11 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 10 2 0 0 0 0
7 12 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
8 22 1 0 0 0 0
9 13 2 0 0 0 0
10 14 1 0 0 0 0
10 23 1 0 0 0 0
12 16 2 0 0 0 0
12 24 1 0 0 0 0
13 15 1 0 0 0 0
13 25 1 0 0 0 0
14 15 2 0 0 0 0
16 17 1 0 0 0 0
16 18 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 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
7-hydroxy-6-methoxy-3-(3-methylbut-2-enyl)chromen-2-one
4.2 InChl
InChI=1S/C15H16O4/c1-9(2)4-5-10-6-11-7-14(18-3)12(16)8-13(11)19-15(10)17/h4,6-8,16H,5H2,1-3H3
4.3 InChlKey
LICOULHBERNBDF-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCC1=CC2=CC(=C(C=C2OC1=O)O)OC)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
