3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 44 0 1 0 0 0 0 0999 V2000
-4.4292 0.1629 0.9508 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3388 0.2136 0.3316 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8520 2.4042 0.6346 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9266 -1.1391 0.0520 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1242 -1.7703 -0.0828 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9013 -1.0675 0.3685 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9483 -1.4853 -0.7454 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3096 -0.7769 -0.1158 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2305 0.6838 -0.3494 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5340 -1.6700 -0.2471 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1135 1.2306 0.4437 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4799 -0.9387 -0.6578 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3561 -2.7410 0.7973 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0622 -1.0469 -0.1919 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9817 1.4346 -1.1563 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6626 0.5421 0.2028 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3662 1.2268 -0.0590 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9707 -0.1028 0.0603 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6302 -0.4600 0.1915 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0409 1.8816 0.0844 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3896 2.2252 -0.0464 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7815 1.5278 -0.1917 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6806 0.5405 -0.1991 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2865 -0.8751 -0.0747 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9357 -1.8283 1.1567 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2930 -2.4198 -1.2049 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9495 -0.7296 -1.5417 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0333 -0.9740 0.6836 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5908 -1.3589 -0.9979 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6576 -0.1734 -1.4120 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4513 -2.3171 1.8019 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1207 -3.5181 0.6836 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3989 -3.2630 0.7154 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5306 -1.3290 -1.0720 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0807 -1.7988 0.5873 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7841 0.9909 -1.7362 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8185 2.5019 -1.2598 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3830 -1.5105 0.3074 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2873 2.6646 0.0933 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6629 3.2735 -0.1372 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0935 2.5621 -0.2844 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7386 0.7573 -0.2980 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 11 1 0 0 0 0
2 14 1 0 0 0 0
2 16 1 0 0 0 0
3 11 2 0 0 0 0
4 18 1 0 0 0 0
4 24 1 0 0 0 0
5 24 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 25 1 0 0 0 0
7 10 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 9 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 11 1 0 0 0 0
9 15 2 0 0 0 0
10 12 2 0 0 0 0
10 13 1 0 0 0 0
12 14 1 0 0 0 0
12 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 19 2 0 0 0 0
16 20 1 0 0 0 0
17 18 2 0 0 0 0
17 21 1 0 0 0 0
17 22 1 0 0 0 0
18 19 1 0 0 0 0
19 38 1 0 0 0 0
20 21 2 0 0 0 0
20 39 1 0 0 0 0
21 40 1 0 0 0 0
22 23 2 0 0 0 0
22 41 1 0 0 0 0
23 24 1 0 0 0 0
23 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-[(E)-3-methyl-4-[(2R)-4-methylidene-5-oxooxolan-2-yl]but-2-enoxy]chromen-2-one
4.2 InChl
InChI=1S/C19H18O5/c1-12(9-16-10-13(2)19(21)23-16)7-8-22-15-5-3-14-4-6-18(20)24-17(14)11-15/h3-7,11,16H,2,8-10H2,1H3/b12-7+/t16-/m1/s1
4.3 InChlKey
DSQRNJDVDUJXJO-NYUWMOHMSA-N
4.4 Canonical SMILES
C/C(=C\COC1=CC2=C(C=C1)C=CC(=O)O2)/C[C@@H]3CC(=C)C(=O)O3
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
