3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 45 0 1 0 0 0 0 0999 V2000
-3.6298 0.5699 -1.8740 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8255 -2.0157 -0.5239 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5409 -1.4477 3.1229 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3594 2.3313 -2.1442 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3448 2.4537 1.2165 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0612 -0.7609 0.7146 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2058 -1.9655 -1.7860 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7222 -1.4692 0.3986 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7850 -0.3576 0.2992 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5358 0.5445 -0.6367 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5352 -0.7805 -0.2494 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5010 -2.5932 1.2886 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8580 -1.2867 -0.3833 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7024 0.0263 -1.0426 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0631 1.8610 -1.0411 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6980 -0.5717 0.4923 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6076 -1.3858 -1.5039 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3643 -2.1433 2.7317 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9331 -0.9682 -0.0204 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8427 -1.7823 -2.0168 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1896 2.6430 -0.1202 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0055 -1.5735 -1.2751 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7982 3.5681 -0.3659 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2811 3.9733 0.9013 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5538 3.2669 1.8311 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8997 -0.1362 1.9867 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7071 0.0919 1.2922 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3518 -3.2769 1.1935 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6018 -3.1257 0.9636 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5818 -0.0982 1.4613 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2816 -1.5664 -2.1015 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2468 -3.0150 3.3835 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5012 -1.4880 2.8807 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8847 -2.2539 -2.9950 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3072 1.4389 -2.1672 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1324 3.9092 -1.3353 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4215 -1.1854 4.0516 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0622 4.6897 1.1110 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5552 3.2299 2.9106 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0623 -2.3639 -2.6616 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3023 -0.7530 2.6668 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8966 -0.0487 2.4312 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5054 0.8813 1.8899 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 35 1 0 0 0 0
2 13 2 0 0 0 0
3 18 1 0 0 0 0
3 37 1 0 0 0 0
4 15 2 0 0 0 0
5 21 1 0 0 0 0
5 25 1 0 0 0 0
6 19 1 0 0 0 0
6 26 1 0 0 0 0
7 22 1 0 0 0 0
7 40 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 27 1 0 0 0 0
10 14 2 0 0 0 0
10 15 1 0 0 0 0
11 16 2 0 0 0 0
11 17 1 0 0 0 0
12 18 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 14 1 0 0 0 0
15 21 1 0 0 0 0
16 19 1 0 0 0 0
16 30 1 0 0 0 0
17 20 2 0 0 0 0
17 31 1 0 0 0 0
18 32 1 0 0 0 0
18 33 1 0 0 0 0
19 22 2 0 0 0 0
20 22 1 0 0 0 0
20 34 1 0 0 0 0
21 23 2 0 0 0 0
23 24 1 0 0 0 0
23 36 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 41 1 0 0 0 0
26 42 1 0 0 0 0
26 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-3-(furan-2-carbonyl)-4-hydroxy-1-(2-hydroxyethyl)-2-(4-hydroxy-3-methoxyphenyl)-2H-pyrrol-5-one
4.2 InChl
InChI=1S/C18H17NO7/c1-25-13-9-10(4-5-11(13)21)15-14(16(22)12-3-2-8-26-12)17(23)18(24)19(15)6-7-20/h2-5,8-9,15,20-21,23H,6-7H2,1H3/t15-/m0/s1
4.3 InChlKey
LLJCBVOTVUBGNK-HNNXBMFYSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)[C@H]2C(=C(C(=O)N2CCO)O)C(=O)C3=CC=CO3)O
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
