3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 43 0 1 0 0 0 0 0999 V2000
-0.4627 1.2170 -0.4049 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5621 -1.5138 -0.8359 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0603 5.1730 0.3514 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3016 -3.6383 -1.1202 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7678 1.6838 -0.0343 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7890 0.7513 -0.6729 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5768 -0.6769 -0.1914 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9839 3.1225 -0.4888 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6980 -0.7788 1.3230 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8969 3.9819 0.1023 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5634 2.0448 0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7152 -2.2184 1.7102 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4256 3.3461 0.3029 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7070 -2.8074 -0.4424 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1481 -3.1667 0.8741 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8351 1.3783 0.0853 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9987 0.0799 -0.2058 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2773 -0.6482 -0.1307 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4658 0.0638 -0.1482 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2669 -2.0310 -0.0434 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6765 -0.6254 -0.0766 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4775 -2.7202 0.0285 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6823 -2.0174 0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8499 1.6599 1.0594 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6941 0.7680 -1.7666 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8114 1.0800 -0.4487 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5948 -1.0385 -0.5246 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9575 3.4894 -0.1479 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9227 3.2148 -1.5790 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6140 -0.3039 1.6929 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8419 -0.3091 1.8174 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3681 -2.4927 2.7015 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2462 3.9721 0.6338 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1677 -4.2092 1.1692 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6661 1.9906 0.4231 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1555 -0.5327 -0.5177 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5111 1.1443 -0.2390 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3369 -2.5930 -0.0277 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6151 -0.0791 -0.0949 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4823 -3.8041 0.0974 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6249 -2.5541 0.0663 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 11 1 0 0 0 0
2 7 1 0 0 0 0
2 14 1 0 0 0 0
3 10 2 0 0 0 0
4 14 2 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 24 1 0 0 0 0
6 7 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
7 9 1 0 0 0 0
7 27 1 0 0 0 0
8 10 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 12 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 13 1 0 0 0 0
11 13 2 0 0 0 0
11 16 1 0 0 0 0
12 15 2 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
14 15 1 0 0 0 0
15 34 1 0 0 0 0
16 17 2 0 0 0 0
16 35 1 0 0 0 0
17 18 1 0 0 0 0
17 36 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
19 21 1 0 0 0 0
19 37 1 0 0 0 0
20 22 2 0 0 0 0
20 38 1 0 0 0 0
21 23 2 0 0 0 0
21 39 1 0 0 0 0
22 23 1 0 0 0 0
22 40 1 0 0 0 0
23 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-2-[[(2R)-6-oxo-2,3-dihydropyran-2-yl]methyl]-6-[(E)-2-phenylethenyl]-2,3-dihydropyran-4-one
4.2 InChl
InChI=1S/C19H18O4/c20-15-11-17(10-9-14-5-2-1-3-6-14)22-18(12-15)13-16-7-4-8-19(21)23-16/h1-6,8-11,16,18H,7,12-13H2/b10-9+/t16-,18+/m1/s1
4.3 InChlKey
NZGGCMIUTMKVIG-WADNSWHXSA-N
4.4 Canonical SMILES
C1C=CC(=O)OC1CC2CC(=O)C=C(O2)C=CC3=CC=CC=C3
4.5 lsomeric SMILES
C1C=CC(=O)O[C@H]1C[C@@H]2CC(=O)C=C(O2)/C=C/C3=CC=CC=C3
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
