3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 40 0 1 0 0 0 0 0999 V2000
0.2838 2.1533 0.3200 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0557 -1.2401 -1.1702 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9564 -2.5789 0.5053 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4417 -0.8758 -0.2407 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5478 -0.0499 -0.5990 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0895 0.0197 0.6492 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6291 -0.2037 0.4141 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8981 0.0861 -0.6626 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2281 0.8893 0.2566 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1291 -1.5067 0.3530 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5916 0.6811 0.0371 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0721 -0.6245 -0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2296 -1.7234 0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2635 0.7157 -0.4724 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5265 1.7800 -0.1339 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2010 0.0825 0.5177 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8222 1.5337 -0.3424 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3551 0.1601 -0.4072 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6272 1.8031 -1.1712 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3207 2.7705 1.6040 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3606 -3.8724 0.4284 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4793 -0.7822 1.2907 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2453 0.9356 1.2295 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3283 0.6469 -1.4146 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6889 -2.7035 0.0754 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1709 2.8032 -0.1024 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7935 0.1446 1.5314 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3649 -0.9713 0.2710 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1805 0.5730 0.5270 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5503 -1.1795 -2.0055 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5256 2.3486 -0.4749 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9571 2.2648 -1.8888 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6035 2.2581 -1.0415 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1095 3.5278 1.5973 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5323 2.0516 2.4027 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6339 3.2654 1.8045 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0686 -4.0614 -0.5615 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3622 -4.0332 1.2356 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1624 -4.6044 0.5708 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 20 1 0 0 0 0
2 8 1 0 0 0 0
2 30 1 0 0 0 0
3 10 1 0 0 0 0
3 21 1 0 0 0 0
4 12 1 0 0 0 0
4 18 1 0 0 0 0
5 18 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
7 9 1 0 0 0 0
7 10 2 0 0 0 0
8 14 1 0 0 0 0
8 24 1 0 0 0 0
9 11 2 0 0 0 0
10 13 1 0 0 0 0
11 12 1 0 0 0 0
11 15 1 0 0 0 0
12 13 2 0 0 0 0
13 25 1 0 0 0 0
14 16 1 0 0 0 0
14 19 2 0 0 0 0
15 17 2 0 0 0 0
15 26 1 0 0 0 0
16 27 1 0 0 0 0
16 28 1 0 0 0 0
16 29 1 0 0 0 0
17 18 1 0 0 0 0
17 31 1 0 0 0 0
19 32 1 0 0 0 0
19 33 1 0 0 0 0
20 34 1 0 0 0 0
20 35 1 0 0 0 0
20 36 1 0 0 0 0
21 37 1 0 0 0 0
21 38 1 0 0 0 0
21 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-[(2S)-2-hydroxy-3-methylbut-3-enyl]-5,7-dimethoxychromen-2-one
4.2 InChl
InChI=1S/C16H18O5/c1-9(2)12(17)7-11-13(19-3)8-14-10(16(11)20-4)5-6-15(18)21-14/h5-6,8,12,17H,1,7H2,2-4H3/t12-/m0/s1
4.3 InChlKey
RUCHZOCSENTTRO-LBPRGKRZSA-N
4.4 Canonical SMILES
CC(=C)C(CC1=C(C=C2C(=C1OC)C=CC(=O)O2)OC)O
4.5 lsomeric SMILES
CC(=C)[C@H](CC1=C(C=C2C(=C1OC)C=CC(=O)O2)OC)O
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
