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
1.4176 -3.4448 0.2649 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3750 -2.0952 1.0940 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9575 0.8984 -2.3794 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1616 2.2221 0.4302 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1437 -1.2978 0.8069 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2986 -1.3208 -2.1105 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3582 -0.3220 -0.4228 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0214 1.2472 -2.2778 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9615 0.1770 0.7360 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6113 0.9282 1.9136 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0022 0.4249 2.2745 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4323 -1.8144 1.2886 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9630 -1.0766 2.5086 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2150 -2.2280 0.3153 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3295 0.7833 -0.6144 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1099 -1.6902 -0.1662 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9921 -2.8221 -0.6626 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3701 -2.3487 -1.1032 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0944 -1.6033 0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3709 1.4082 -1.4043 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6290 0.7297 -1.0921 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8852 -0.1208 -1.7052 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0424 0.6836 0.3652 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7361 1.9528 -2.6305 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0831 1.5305 1.1507 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0621 1.8469 -3.0180 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9248 1.7711 2.4958 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8363 2.6685 2.6090 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4067 2.9121 1.3250 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8885 0.3614 0.8604 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9718 0.7895 2.7967 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6403 2.0082 1.7244 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3361 0.9231 3.1927 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7378 0.6806 1.5083 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1429 -1.7453 0.4585 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3444 -2.8794 1.5302 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9659 -1.4420 2.7559 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3210 -1.2927 3.3718 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0727 -0.9871 -0.9802 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5882 -1.1706 0.6696 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5024 -3.3251 -1.5068 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1150 -3.5747 0.1271 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9941 -3.1655 -1.4769 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8950 -1.4599 -3.0316 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3374 1.4831 -1.0792 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4320 0.2468 -0.5522 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7380 0.1854 1.0493 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6169 1.3300 -0.3074 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0058 2.4450 -3.2624 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3981 2.2555 -3.9653 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5180 1.3527 3.2962 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4161 3.0847 3.5131 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6181 3.5173 0.9024 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 2 0 0 0 0
2 19 2 0 0 0 0
3 22 2 0 0 0 0
4 25 1 0 0 0 0
4 29 1 0 0 0 0
5 9 1 0 0 0 0
5 12 1 0 0 0 0
5 14 1 0 0 0 0
6 18 1 0 0 0 0
6 22 1 0 0 0 0
6 44 1 0 0 0 0
7 19 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 21 1 0 0 0 0
8 26 2 0 0 0 0
9 10 1 0 0 0 0
9 15 1 0 0 0 0
9 30 1 0 0 0 0
10 11 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 13 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 13 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 16 1 0 0 0 0
15 20 1 0 0 0 0
15 21 2 0 0 0 0
16 17 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 18 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
18 19 1 0 0 0 0
18 43 1 0 0 0 0
20 24 2 0 0 0 0
20 45 1 0 0 0 0
21 46 1 0 0 0 0
23 25 1 0 0 0 0
23 47 1 0 0 0 0
23 48 1 0 0 0 0
24 26 1 0 0 0 0
24 49 1 0 0 0 0
25 27 2 0 0 0 0
26 50 1 0 0 0 0
27 28 1 0 0 0 0
27 51 1 0 0 0 0
28 29 2 0 0 0 0
28 52 1 0 0 0 0
29 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5S)-3-(furan-2-ylmethyl)-5-[3-oxo-3-[(2S)-2-pyridin-3-ylpiperidin-1-yl]propyl]imidazolidine-2,4-dione
4.2 InChl
InChI=1S/C21H24N4O4/c26-19(24-11-2-1-7-18(24)15-5-3-10-22-13-15)9-8-17-20(27)25(21(28)23-17)14-16-6-4-12-29-16/h3-6,10,12-13,17-18H,1-2,7-9,11,14H2,(H,23,28)/t17-,18-/m0/s1
4.3 InChlKey
SXENBIPTXNGPEQ-ROUUACIJSA-N
4.4 Canonical SMILES
C1CCN([C@@H](C1)C2=CN=CC=C2)C(=O)CC[C@H]3C(=O)N(C(=O)N3)CC4=CC=CO4
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
