3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 40 0 1 0 0 0 0 0999 V2000
2.5302 -2.3815 -0.7130 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8742 1.7870 1.2862 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3417 -1.7931 -1.5972 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7648 0.0331 -0.2567 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0693 -0.4890 -0.4721 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3912 -0.6339 0.0322 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4064 0.2229 -0.7284 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7558 0.3302 0.9156 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9094 -0.8493 -0.0301 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6330 0.9247 -0.3451 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0053 -1.5185 0.1582 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3568 0.8299 0.6968 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5914 -0.9561 -0.7408 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5793 1.3440 -1.2539 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1755 1.7305 0.6739 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3878 -1.7041 1.4251 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2613 -2.8160 1.3674 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0946 2.6351 -1.1378 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6906 3.0216 0.7901 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3149 -3.1914 0.0453 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6502 3.4738 -0.1157 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0262 -0.7127 -1.5497 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4707 -0.4547 1.1115 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6851 -1.6871 -0.0869 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1692 1.2871 -0.6429 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3745 -0.0405 -1.7922 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8803 0.0245 1.9586 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4719 1.1238 0.6828 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7086 -0.6764 -0.7568 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1105 -1.7753 0.5164 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9313 0.6967 -2.0513 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4508 1.4115 1.4130 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0995 -1.1394 2.2997 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7862 -3.2854 2.1869 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8422 2.9870 -1.8426 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3490 3.6733 1.5891 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8362 -3.9716 -0.4899 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0524 4.4784 -0.0243 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 20 1 0 0 0 0
2 12 2 0 0 0 0
3 13 2 0 0 0 0
4 7 1 0 0 0 0
4 12 1 0 0 0 0
4 13 1 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
5 22 1 0 0 0 0
6 7 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 9 1 0 0 0 0
8 12 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 13 1 0 0 0 0
9 29 1 0 0 0 0
9 30 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
14 18 1 0 0 0 0
14 31 1 0 0 0 0
15 19 2 0 0 0 0
15 32 1 0 0 0 0
16 17 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 21 2 0 0 0 0
18 35 1 0 0 0 0
19 21 1 0 0 0 0
19 36 1 0 0 0 0
20 37 1 0 0 0 0
21 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[(3S)-3-(furan-2-yl)-3-phenylpropyl]pyrrolidine-2,5-dione
4.2 InChl
InChI=1S/C17H17NO3/c19-16-8-9-17(20)18(16)11-10-14(15-7-4-12-21-15)13-5-2-1-3-6-13/h1-7,12,14H,8-11H2/t14-/m0/s1
4.3 InChlKey
UFLORANFTMPHAP-AWEZNQCLSA-N
4.4 Canonical SMILES
C1CC(=O)N(C1=O)CC[C@@H](C2=CC=CC=C2)C3=CC=CO3
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
