3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 51 0 1 0 0 0 0 0999 V2000
-3.1564 0.8595 -2.5946 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6201 -1.7469 -1.4438 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9054 -1.9052 1.7048 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8455 2.6076 -2.2716 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8086 -0.6493 1.5423 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5992 2.5575 1.2012 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4931 -1.7382 -0.9213 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7677 -1.2697 -0.0613 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8294 -0.1664 0.1001 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3567 0.7883 -0.9313 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5780 -0.5812 -0.1669 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7477 -2.4372 0.7996 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7056 -1.0362 -1.0616 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4077 0.3045 -1.6062 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7834 2.1137 -1.1333 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5640 -2.2150 2.0596 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5505 -0.4229 0.8205 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9219 -1.1269 -1.4036 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8670 -0.8104 0.5711 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2384 -1.5142 -1.6530 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1287 2.8280 -0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2110 -1.3560 -0.6658 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8753 3.7150 -0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7106 -1.6826 2.8544 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0735 4.0539 1.3211 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1525 3.3233 2.0350 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5133 0.5904 1.5627 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8447 -3.0832 -0.6019 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9698 0.2098 1.1176 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7150 -2.7044 1.0413 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1911 -3.2644 0.2332 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1418 -1.3892 2.6442 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5462 -3.1237 2.6720 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2896 0.0004 1.7874 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1848 -1.2669 -2.1894 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4993 -1.9392 -2.6185 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8484 0.2179 -2.8310 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4163 4.0899 -0.8953 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7418 -2.5794 3.4807 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3306 -0.8331 3.4300 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7269 -1.4527 2.5232 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7980 4.7434 1.7299 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0829 3.2390 3.0859 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0641 0.7360 0.6280 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8206 1.4225 1.7241 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2282 0.5647 2.3896 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7127 -3.2723 0.4680 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8979 -3.2315 -0.8559 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2413 -3.7859 -1.1853 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 37 1 0 0 0 0
2 13 2 0 0 0 0
3 16 1 0 0 0 0
3 24 1 0 0 0 0
4 15 2 0 0 0 0
5 19 1 0 0 0 0
5 27 1 0 0 0 0
6 21 1 0 0 0 0
6 26 1 0 0 0 0
7 22 1 0 0 0 0
7 28 1 0 0 0 0
8 9 1 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 29 1 0 0 0 0
10 14 2 0 0 0 0
10 15 1 0 0 0 0
11 17 2 0 0 0 0
11 18 1 0 0 0 0
12 16 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 14 1 0 0 0 0
15 21 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
17 19 1 0 0 0 0
17 34 1 0 0 0 0
18 20 2 0 0 0 0
18 35 1 0 0 0 0
19 22 2 0 0 0 0
20 22 1 0 0 0 0
20 36 1 0 0 0 0
21 23 2 0 0 0 0
23 25 1 0 0 0 0
23 38 1 0 0 0 0
24 39 1 0 0 0 0
24 40 1 0 0 0 0
24 41 1 0 0 0 0
25 26 2 0 0 0 0
25 42 1 0 0 0 0
26 43 1 0 0 0 0
27 44 1 0 0 0 0
27 45 1 0 0 0 0
27 46 1 0 0 0 0
28 47 1 0 0 0 0
28 48 1 0 0 0 0
28 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-(3,4-dimethoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-1-(2-methoxyethyl)-2H-pyrrol-5-one
4.2 InChl
InChI=1S/C20H21NO7/c1-25-10-8-21-17(12-6-7-13(26-2)15(11-12)27-3)16(19(23)20(21)24)18(22)14-5-4-9-28-14/h4-7,9,11,17,23H,8,10H2,1-3H3/t17-/m0/s1
4.3 InChlKey
CNRJJQSKWXWCPA-KRWDZBQOSA-N
4.4 Canonical SMILES
COCCN1[C@H](C(=C(C1=O)O)C(=O)C2=CC=CO2)C3=CC(=C(C=C3)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
