3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 53 0 1 0 0 0 0 0999 V2000
-2.3155 -0.5119 -0.2362 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8191 3.8272 0.0631 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6386 -1.6244 -0.4078 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0779 -0.5401 -1.9990 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4800 -1.0010 0.3557 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7698 0.3702 -0.3697 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0883 0.7273 0.5482 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1315 -0.3147 -0.0913 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9061 2.1420 -0.0678 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2212 0.2798 -0.1433 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5633 1.6107 -0.1036 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5317 0.2652 0.4938 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5442 2.6328 -0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9731 1.6498 -0.1692 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3838 0.3349 -0.2517 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1525 0.0724 -0.7387 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2321 0.0337 1.6757 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8362 2.8461 -0.1533 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4797 -0.3536 -0.7893 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5593 -0.3925 1.6251 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6818 -0.2440 -0.3441 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1832 -0.5861 0.3926 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7486 -2.3459 0.1386 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5228 -3.8371 -0.0593 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9049 -1.9865 1.6084 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9731 -1.8382 -2.5805 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1278 -1.2161 1.6082 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7958 0.8141 1.6063 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1288 -1.2383 0.4990 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4405 -0.5757 -1.1097 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2083 2.1598 -1.1217 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5322 2.8623 0.4727 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6170 0.2521 -1.6673 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7591 0.1802 2.6429 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2951 3.7480 -0.4524 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6754 2.7394 -0.8481 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2408 3.0101 0.8507 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0432 -0.5530 2.5823 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6549 -2.0642 -0.4114 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3617 -4.4233 0.3276 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3971 -4.0653 -1.1232 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6047 -4.1627 0.4421 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6826 -2.5970 2.0790 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1813 -0.9380 1.7530 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9658 -2.1442 2.1506 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9243 -2.0916 -2.7657 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4324 -2.5900 -1.9310 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5048 -1.8297 -3.5359 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6508 -2.0222 2.1760 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2067 -0.2890 2.1862 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1500 -1.5426 1.3903 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 15 1 0 0 0 0
2 13 2 0 0 0 0
3 21 1 0 0 0 0
3 23 1 0 0 0 0
4 19 1 0 0 0 0
4 26 1 0 0 0 0
5 22 1 0 0 0 0
5 27 1 0 0 0 0
6 21 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
7 28 1 0 0 0 0
8 10 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 13 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 11 2 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
12 16 2 0 0 0 0
12 17 1 0 0 0 0
14 15 2 0 0 0 0
14 18 1 0 0 0 0
15 21 1 0 0 0 0
16 19 1 0 0 0 0
16 33 1 0 0 0 0
17 20 2 0 0 0 0
17 34 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
19 22 2 0 0 0 0
20 22 1 0 0 0 0
20 38 1 0 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
23 39 1 0 0 0 0
24 40 1 0 0 0 0
24 41 1 0 0 0 0
24 42 1 0 0 0 0
25 43 1 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
26 46 1 0 0 0 0
26 47 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
propan-2-yl (6R)-6-(3,4-dimethoxyphenyl)-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxylate
4.2 InChl
InChI=1S/C21H24O6/c1-11(2)26-21(23)20-12(3)19-15(22)8-14(10-18(19)27-20)13-6-7-16(24-4)17(9-13)25-5/h6-7,9,11,14H,8,10H2,1-5H3/t14-/m0/s1
4.3 InChlKey
XRWABBIJVLQRJA-AWEZNQCLSA-N
4.4 Canonical SMILES
CC1=C(OC2=C1C(=O)C[C@@H](C2)C3=CC(=C(C=C3)OC)OC)C(=O)OC(C)C
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
