3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 56 0 1 0 0 0 0 0999 V2000
1.7287 1.8679 -0.1446 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1887 -1.8815 0.9087 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6301 2.8019 0.6260 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2741 -0.6204 2.0933 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1478 -2.2858 1.8884 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3384 3.0537 -1.2727 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1879 -1.7683 0.4740 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7829 -1.8957 -2.2620 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1430 0.4533 1.0446 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5274 1.9034 0.6546 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4664 -0.1934 0.8453 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2680 0.6364 0.1901 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9057 -0.1713 0.1847 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6131 0.2666 -0.1885 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8838 -1.5297 1.2674 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5051 2.6510 -0.1293 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0751 -0.6849 0.7455 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7055 -0.2382 -1.1941 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0459 -1.0080 0.1890 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0443 -1.2653 -0.0725 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4874 1.0937 -0.8944 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6748 -0.8186 -2.0123 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8442 -1.3322 -1.4514 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3223 -1.4714 -0.1204 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7715 0.6398 -1.2115 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1871 -0.6377 -0.8258 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7052 3.5040 -0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4433 -1.8575 2.7813 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8719 3.5872 0.9553 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2928 -0.8755 0.5966 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4995 -1.9235 -3.6596 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1307 0.4406 2.1053 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7696 2.4945 1.5492 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1904 0.1498 -1.6691 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1885 2.0912 -1.2054 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4519 -0.8353 -3.0735 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6439 -2.4637 0.1798 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4511 1.2850 -1.7615 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1867 -0.9803 -1.0771 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3743 4.5130 -0.2756 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0093 2.9660 -0.9106 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9714 -1.7627 3.7638 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9698 -2.6943 2.2559 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5072 -2.0577 2.9355 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2005 2.5847 1.2488 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5786 4.1068 1.8735 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7147 4.1171 0.5028 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1272 -1.4229 1.0433 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6023 -0.5072 -0.3866 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0378 -0.0343 1.2488 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6176 -2.5343 -3.8807 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4228 -0.9133 -4.0760 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3509 -2.4056 -4.1512 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 12 1 0 0 0 0
2 15 1 0 0 0 0
2 19 1 0 0 0 0
3 16 1 0 0 0 0
3 27 1 0 0 0 0
4 17 1 0 0 0 0
4 28 1 0 0 0 0
5 15 2 0 0 0 0
6 16 2 0 0 0 0
7 20 1 0 0 0 0
7 30 1 0 0 0 0
8 23 1 0 0 0 0
8 31 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 13 1 0 0 0 0
9 32 1 0 0 0 0
10 16 1 0 0 0 0
10 33 1 0 0 0 0
11 12 2 0 0 0 0
11 15 1 0 0 0 0
12 14 1 0 0 0 0
13 17 2 0 0 0 0
13 18 1 0 0 0 0
14 19 1 0 0 0 0
14 21 2 0 0 0 0
17 20 1 0 0 0 0
18 22 2 0 0 0 0
18 34 1 0 0 0 0
19 24 2 0 0 0 0
20 23 2 0 0 0 0
21 25 1 0 0 0 0
21 35 1 0 0 0 0
22 23 1 0 0 0 0
22 36 1 0 0 0 0
24 26 1 0 0 0 0
24 37 1 0 0 0 0
25 26 2 0 0 0 0
25 38 1 0 0 0 0
26 39 1 0 0 0 0
27 29 1 0 0 0 0
27 40 1 0 0 0 0
27 41 1 0 0 0 0
28 42 1 0 0 0 0
28 43 1 0 0 0 0
28 44 1 0 0 0 0
29 45 1 0 0 0 0
29 46 1 0 0 0 0
29 47 1 0 0 0 0
30 48 1 0 0 0 0
30 49 1 0 0 0 0
30 50 1 0 0 0 0
31 51 1 0 0 0 0
31 52 1 0 0 0 0
31 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl (2R,3S)-4-oxo-3-(2,3,4-trimethoxyphenyl)-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate
4.2 InChl
InChI=1S/C23H22O8/c1-5-29-23(25)21-16(13-10-11-15(26-2)20(28-4)19(13)27-3)17-18(31-21)12-8-6-7-9-14(12)30-22(17)24/h6-11,16,21H,5H2,1-4H3/t16-,21+/m0/s1
4.3 InChlKey
GCDYKPJSGHYYLS-HRAATJIYSA-N
4.4 Canonical SMILES
CCOC(=O)[C@H]1[C@H](C2=C(O1)C3=CC=CC=C3OC2=O)C4=C(C(=C(C=C4)OC)OC)OC
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
