3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 50 0 1 0 0 0 0 0999 V2000
1.6725 -1.6686 -0.6315 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1786 1.6740 1.3326 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4379 -3.1191 0.3538 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3560 1.5457 2.7290 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5332 -2.6264 -1.7139 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6201 1.9361 -1.7013 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0788 2.7261 0.4116 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3007 -0.8655 1.2136 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6511 -2.0720 0.3055 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5369 -0.0648 1.0139 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2238 -0.5617 -0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9163 -0.1039 0.8034 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4550 0.0380 -0.4690 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9822 1.1015 1.7754 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4878 -2.6269 -0.4911 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9082 1.1626 0.2274 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0080 0.4243 -0.4843 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9618 0.0792 1.7086 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2025 -0.4324 -1.5492 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1452 1.1356 -0.8669 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0989 0.7906 1.3260 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0820 1.8225 -0.1285 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1905 1.3190 0.0383 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3825 0.2218 -1.9166 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8204 1.3447 -1.2087 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5903 -3.6843 -0.2793 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3756 2.0615 -0.3609 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5437 -4.1822 0.7861 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7645 2.6246 -2.2172 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2184 -1.2101 2.2515 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0832 -2.8905 0.8985 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2141 0.3047 -1.2153 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9054 -0.3276 2.7147 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8837 -1.3034 -2.1156 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1832 1.5460 -1.8726 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9057 0.9215 2.0424 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4211 2.6944 0.4220 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9634 -0.1456 -2.7582 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7386 1.8452 -1.5024 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0835 -2.9185 -0.8884 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2830 -4.5177 -0.9207 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8451 -3.3620 1.4461 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4386 -4.6209 0.3362 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0586 -4.9351 1.4160 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8245 2.4285 -3.2909 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6582 3.7021 -2.0607 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6754 2.2525 -1.7391 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 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 15 1 0 0 0 0
3 26 1 0 0 0 0
4 14 2 0 0 0 0
5 15 2 0 0 0 0
6 27 1 0 0 0 0
6 29 1 0 0 0 0
7 27 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 30 1 0 0 0 0
9 15 1 0 0 0 0
9 31 1 0 0 0 0
10 11 2 0 0 0 0
10 14 1 0 0 0 0
11 13 1 0 0 0 0
12 17 2 0 0 0 0
12 18 1 0 0 0 0
13 16 1 0 0 0 0
13 19 2 0 0 0 0
16 22 2 0 0 0 0
17 20 1 0 0 0 0
17 32 1 0 0 0 0
18 21 2 0 0 0 0
18 33 1 0 0 0 0
19 24 1 0 0 0 0
19 34 1 0 0 0 0
20 23 2 0 0 0 0
20 35 1 0 0 0 0
21 23 1 0 0 0 0
21 36 1 0 0 0 0
22 25 1 0 0 0 0
22 37 1 0 0 0 0
23 27 1 0 0 0 0
24 25 2 0 0 0 0
24 38 1 0 0 0 0
25 39 1 0 0 0 0
26 28 1 0 0 0 0
26 40 1 0 0 0 0
26 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
4. 国际命名与标识
4.1 IUPAC Name
ethyl (2S,3R)-3-(4-methoxycarbonylphenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate
4.2 InChl
InChI=1S/C22H18O7/c1-3-27-22(25)19-16(12-8-10-13(11-9-12)20(23)26-2)17-18(29-19)14-6-4-5-7-15(14)28-21(17)24/h4-11,16,19H,3H2,1-2H3/t16-,19+/m1/s1
4.3 InChlKey
LIIQUDBAPLPPBQ-APWZRJJASA-N
4.4 Canonical SMILES
CCOC(=O)[C@@H]1[C@@H](C2=C(O1)C3=CC=CC=C3OC2=O)C4=CC=C(C=C4)C(=O)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
