3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 32 0 0 0 0 0 0 0999 V2000
-0.6501 1.4882 0.0763 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5629 1.9108 0.4428 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2903 0.6221 -0.6982 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8706 -0.3515 0.6482 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2684 -0.7732 0.9851 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4899 -0.7833 0.2536 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1446 -1.2232 0.5817 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7120 0.5667 0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1225 -0.8998 -0.2395 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6488 1.0947 0.3876 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5672 -1.6692 0.1767 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2810 -0.2672 -0.5075 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9767 1.0562 -0.3121 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8421 -1.1935 -0.1434 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0460 0.1665 -0.3872 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8724 0.6948 0.4885 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0922 -0.4393 -1.7603 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6748 -0.1145 1.7559 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2478 -1.7632 1.4615 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0122 -2.2807 0.7700 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7540 -1.5998 -0.9894 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4296 -2.7315 0.3629 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1271 2.1152 -0.5004 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6700 -1.8956 -0.1994 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6884 0.2114 1.0355 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2893 1.5623 -0.0367 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1653 1.1041 1.2106 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1747 0.5113 -2.2968 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6356 -1.1675 -2.4387 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0988 -0.7941 -1.5170 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9081 -0.1291 -0.7060 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 10 1 0 0 0 0
2 10 2 0 0 0 0
3 15 1 0 0 0 0
3 31 1 0 0 0 0
4 5 1 0 0 0 0
4 7 2 0 0 0 0
4 10 1 0 0 0 0
5 9 1 0 0 0 0
5 18 1 0 0 0 0
5 19 1 0 0 0 0
6 7 1 0 0 0 0
6 8 2 0 0 0 0
6 11 1 0 0 0 0
7 20 1 0 0 0 0
8 13 1 0 0 0 0
9 12 2 0 0 0 0
9 21 1 0 0 0 0
11 14 2 0 0 0 0
11 22 1 0 0 0 0
12 16 1 0 0 0 0
12 17 1 0 0 0 0
13 15 2 0 0 0 0
13 23 1 0 0 0 0
14 15 1 0 0 0 0
14 24 1 0 0 0 0
16 25 1 0 0 0 0
16 26 1 0 0 0 0
16 27 1 0 0 0 0
17 28 1 0 0 0 0
17 29 1 0 0 0 0
17 30 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-hydroxy-3-(3-methylbut-2-enyl)chromen-2-one
4.2 InChl
InChI=1S/C14H14O3/c1-9(2)3-4-11-7-10-5-6-12(15)8-13(10)17-14(11)16/h3,5-8,15H,4H2,1-2H3
4.3 InChlKey
BOTVZVKUYCAWMF-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCC1=CC2=C(C=C(C=C2)O)OC1=O)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
