3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 52 0 1 0 0 0 0 0999 V2000
2.2596 -0.7586 -0.5303 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1551 -2.0938 -1.3322 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3265 -2.0951 2.2688 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8974 1.7233 0.8938 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6884 1.8277 -0.4365 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2172 0.1616 1.3504 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8877 1.8670 -1.0746 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6594 -1.7840 0.2734 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9075 -2.7733 -0.6595 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8251 -1.0887 1.3760 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3745 -0.3095 0.8938 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8508 -3.3160 -1.7441 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2824 -3.9549 0.0887 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2726 1.0587 0.6781 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5660 -0.9918 0.6751 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6870 -0.2885 0.2288 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3859 1.7678 0.2327 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5794 1.0829 0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0143 0.1493 0.1446 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9623 -0.9388 -0.0193 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5635 1.1502 -0.8199 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0079 -0.2265 -0.4464 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9187 1.2267 -0.6813 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1091 2.2546 2.2002 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2512 0.9800 -2.2771 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3312 2.1190 -0.2875 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9905 3.2509 -1.0097 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4661 -2.3526 0.7583 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3982 -0.4707 2.0559 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6983 -3.8530 -1.3056 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3193 -3.9985 -2.4177 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2388 -2.5121 -2.3795 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1292 -4.6781 -0.6267 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0313 -4.4789 0.6922 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5574 -3.6974 0.7294 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6803 -2.0478 0.8778 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2326 -1.3483 -1.8222 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1683 -1.6525 2.9802 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3246 2.8380 0.0575 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0506 -2.0068 0.1463 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9629 -0.7049 -0.6343 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4621 3.1242 2.3535 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1492 2.5822 2.2777 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9129 1.5126 2.9801 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7530 1.7059 -2.9197 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5651 -0.0111 -2.6227 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1744 1.0839 -2.4486 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5116 2.1354 0.7860 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7126 4.1965 -0.5326 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7176 3.3276 -2.0632 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0780 3.1464 -0.9447 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 19 1 0 0 0 0
2 9 1 0 0 0 0
2 37 1 0 0 0 0
3 10 1 0 0 0 0
3 38 1 0 0 0 0
4 14 1 0 0 0 0
4 24 1 0 0 0 0
5 18 1 0 0 0 0
5 23 1 0 0 0 0
6 19 2 0 0 0 0
7 23 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 28 1 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
10 11 1 0 0 0 0
10 29 1 0 0 0 0
11 14 2 0 0 0 0
11 15 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 17 1 0 0 0 0
15 16 2 0 0 0 0
15 36 1 0 0 0 0
16 18 1 0 0 0 0
16 20 1 0 0 0 0
17 18 2 0 0 0 0
17 39 1 0 0 0 0
19 21 1 0 0 0 0
20 22 2 0 0 0 0
20 40 1 0 0 0 0
21 25 1 0 0 0 0
21 26 2 0 0 0 0
22 23 1 0 0 0 0
22 41 1 0 0 0 0
24 42 1 0 0 0 0
24 43 1 0 0 0 0
24 44 1 0 0 0 0
25 45 1 0 0 0 0
25 46 1 0 0 0 0
25 47 1 0 0 0 0
26 27 1 0 0 0 0
26 48 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
27 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1R,2S)-1,3-dihydroxy-1-(7-methoxy-2-oxochromen-6-yl)-3-methylbutan-2-yl] (E)-2-methylbut-2-enoate
4.2 InChl
InChI=1S/C20H24O7/c1-6-11(2)19(23)27-18(20(3,4)24)17(22)13-9-12-7-8-16(21)26-14(12)10-15(13)25-5/h6-10,17-18,22,24H,1-5H3/b11-6+/t17-,18+/m1/s1
4.3 InChlKey
GFMYIOGFYYHKLA-ZRKIHGRPSA-N
4.4 Canonical SMILES
CC=C(C)C(=O)OC(C(C1=C(C=C2C(=C1)C=CC(=O)O2)OC)O)C(C)(C)O
4.5 lsomeric SMILES
C/C=C(\C)/C(=O)O[C@@H]([C@@H](C1=C(C=C2C(=C1)C=CC(=O)O2)OC)O)C(C)(C)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
