3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 43 0 0 0 0 0 0 0999 V2000
-3.0250 -0.6512 1.3176 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7968 1.0059 -0.8704 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9951 -0.0587 0.2663 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7094 -1.1192 -0.7945 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5607 -0.8604 -0.4405 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.2297 0.3422 -0.3666 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9860 0.9549 1.0068 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8213 0.1649 -0.9160 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7383 0.2281 1.4845 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6784 -0.4814 0.2869 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0581 -0.7417 -1.0622 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6421 -0.2029 -0.7138 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8458 -0.2904 -0.2857 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2260 -0.5578 0.1405 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3979 0.8417 0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9433 -1.1081 -0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0149 1.0859 -0.4046 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2822 1.6497 -0.2532 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3418 -1.3658 0.4136 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6806 1.3920 0.1754 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6089 -0.8020 0.5652 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7781 0.5742 0.4463 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8573 0.9657 -1.0091 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7148 -0.6350 -0.2548 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8327 0.8317 1.6874 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7802 2.0270 0.9025 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7451 -0.6714 -1.6160 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4636 1.0769 -1.4061 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1352 0.8195 2.1798 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9858 -0.7292 1.9563 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0901 0.1584 -1.6817 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5587 -1.5764 -1.5587 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5096 -2.1019 -0.6344 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8017 -2.1840 0.0763 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5146 -1.8713 -0.3400 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2157 1.7831 -0.6125 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3924 2.7279 -0.3500 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2332 -2.4440 0.5107 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8362 2.4652 0.0867 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4636 -1.4381 0.7762 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7648 1.0124 0.5644 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 2 0 0 0 0
2 12 2 0 0 0 0
3 8 1 0 0 0 0
3 9 1 0 0 0 0
3 10 1 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
4 33 1 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
5 35 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
7 9 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 11 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
13 16 2 0 0 0 0
13 17 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 19 2 0 0 0 0
15 18 1 0 0 0 0
15 20 2 0 0 0 0
16 34 1 0 0 0 0
17 18 2 0 0 0 0
17 36 1 0 0 0 0
18 37 1 0 0 0 0
19 21 1 0 0 0 0
19 38 1 0 0 0 0
20 22 1 0 0 0 0
20 39 1 0 0 0 0
21 22 2 0 0 0 0
21 40 1 0 0 0 0
22 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-naphthalen-2-yl-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea
4.2 InChl
InChI=1S/C17H19N3O2/c21-16(20-9-3-4-10-20)12-18-17(22)19-15-8-7-13-5-1-2-6-14(13)11-15/h1-2,5-8,11H,3-4,9-10,12H2,(H2,18,19,22)
4.3 InChlKey
GSQHGSRPQHBTTP-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CCN(C1)C(=O)CNC(=O)NC2=CC3=CC=CC=C3C=C2
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
