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
-1.5077 -1.3984 -0.5103 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3098 2.4799 -0.4255 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4019 -2.7831 0.6309 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8723 -3.2374 -0.5399 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0923 0.5375 -0.4718 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9983 -0.2687 -1.0963 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3292 -0.0377 -0.1880 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3612 0.6941 0.3934 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1141 1.8806 -0.1646 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8835 -0.9451 -0.0789 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1458 2.0399 0.6983 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9099 2.6303 0.4191 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2042 -0.7717 0.1232 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6257 0.0309 0.6620 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7868 -1.2585 0.3541 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9156 -1.5692 1.1883 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7089 -2.0545 -0.2618 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0792 0.1736 -0.6536 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4330 3.8576 -0.0786 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5736 -1.0476 -1.7428 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5629 0.3559 -1.7947 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3711 -1.6771 0.5460 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9304 2.6398 1.1528 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8194 3.6781 0.6845 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4319 0.5975 1.1144 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7598 -1.0097 1.6040 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2509 -1.8161 2.0237 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7277 -1.7605 0.5516 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5543 0.7256 -1.4346 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5226 0.9124 0.0225 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8910 -0.3805 -1.1367 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4457 4.1692 -0.3556 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3387 4.0124 1.0017 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7410 4.4827 -0.6531 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6354 -3.2963 0.3229 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 17 1 0 0 0 0
2 9 1 0 0 0 0
2 19 1 0 0 0 0
3 16 1 0 0 0 0
3 35 1 0 0 0 0
4 17 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 10 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 8 2 0 0 0 0
8 11 1 0 0 0 0
8 14 1 0 0 0 0
9 12 1 0 0 0 0
10 13 2 0 0 0 0
10 22 1 0 0 0 0
11 12 2 0 0 0 0
11 23 1 0 0 0 0
12 24 1 0 0 0 0
13 16 1 0 0 0 0
13 18 1 0 0 0 0
14 15 2 0 0 0 0
14 25 1 0 0 0 0
15 17 1 0 0 0 0
15 28 1 0 0 0 0
16 26 1 0 0 0 0
16 27 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
4. 国际命名与标识
4.1 IUPAC Name
8-[(E)-4-hydroxy-3-methylbut-2-enyl]-7-methoxychromen-2-one
4.2 InChl
InChI=1S/C15H16O4/c1-10(9-16)3-6-12-13(18-2)7-4-11-5-8-14(17)19-15(11)12/h3-5,7-8,16H,6,9H2,1-2H3/b10-3+
4.3 InChlKey
NYBDJZVNEBTWCZ-XCVCLJGOSA-N
4.4 Canonical SMILES
CC(=CCC1=C(C=CC2=C1OC(=O)C=C2)OC)CO
4.5 lsomeric SMILES
C/C(=C\CC1=C(C=CC2=C1OC(=O)C=C2)OC)/CO
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
