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
-1.4903 0.1785 1.0555 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5681 -2.0993 -0.8413 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4124 -0.0164 -0.2355 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1140 0.1615 -1.0991 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3704 -0.0370 0.8489 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5198 -1.4585 1.4047 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3918 -2.3154 0.4925 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7984 -1.7304 0.3942 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6868 0.5622 0.4042 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8155 -0.2416 0.1537 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7757 1.9501 0.2034 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0104 0.3606 -0.2709 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9663 2.5339 -0.2279 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0834 1.7394 -0.4644 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0457 0.0903 -0.0367 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2911 0.0293 -1.3477 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9448 -0.9305 -0.8620 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3736 -0.6236 -0.5952 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0570 -0.0478 -0.0944 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1420 -1.4961 0.1757 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9469 0.5367 -1.1156 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4837 -1.2081 0.4261 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2885 0.8246 -0.8652 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4484 0.2513 0.1654 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8029 0.9988 1.2884 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4352 -0.2080 -0.7067 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1445 1.2873 1.5391 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7767 0.0804 -0.4560 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1314 0.8280 0.6670 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9666 0.5830 1.6606 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9849 -1.4149 2.3984 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5399 -1.9331 1.5343 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4472 -3.3398 0.8780 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9409 -2.3752 -0.5059 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3366 -1.9276 1.3299 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3370 -2.2447 -0.4108 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7609 -0.1304 -1.1837 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9111 2.5851 0.3828 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8947 -0.2462 -0.4509 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0210 3.6081 -0.3781 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0129 2.1926 -0.7962 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4996 -0.9223 -1.8469 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6030 0.8587 -1.9894 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4754 1.1063 -1.0243 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7125 -2.4027 0.5936 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3924 1.2261 -1.7452 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0684 -1.8983 1.0298 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7219 1.7300 -1.2837 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0463 1.3645 1.9786 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1762 -0.7921 -1.5867 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4207 1.8694 2.4135 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5453 -0.2772 -1.1350 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1759 1.0525 0.8622 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 2 0 0 0 0
2 17 2 0 0 0 0
3 5 1 0 0 0 0
3 15 1 0 0 0 0
3 37 1 0 0 0 0
4 16 1 0 0 0 0
4 17 1 0 0 0 0
4 44 1 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 30 1 0 0 0 0
6 7 1 0 0 0 0
6 31 1 0 0 0 0
6 32 1 0 0 0 0
7 8 1 0 0 0 0
7 33 1 0 0 0 0
7 34 1 0 0 0 0
8 10 1 0 0 0 0
8 35 1 0 0 0 0
8 36 1 0 0 0 0
9 10 1 0 0 0 0
9 11 2 0 0 0 0
10 12 2 0 0 0 0
11 13 1 0 0 0 0
11 38 1 0 0 0 0
12 14 1 0 0 0 0
12 39 1 0 0 0 0
13 14 2 0 0 0 0
13 40 1 0 0 0 0
14 41 1 0 0 0 0
15 16 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 18 1 0 0 0 0
18 20 2 0 0 0 0
18 21 1 0 0 0 0
19 22 2 0 0 0 0
19 23 1 0 0 0 0
19 24 1 0 0 0 0
20 22 1 0 0 0 0
20 45 1 0 0 0 0
21 23 2 0 0 0 0
21 46 1 0 0 0 0
22 47 1 0 0 0 0
23 48 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
25 27 1 0 0 0 0
25 49 1 0 0 0 0
26 28 2 0 0 0 0
26 50 1 0 0 0 0
27 29 2 0 0 0 0
27 51 1 0 0 0 0
28 29 1 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
N-[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl]-4-phenylbenzamide
4.2 InChl
InChI=1S/C25H24N2O2/c28-24(27-23-12-6-10-20-9-4-5-11-22(20)23)17-26-25(29)21-15-13-19(14-16-21)18-7-2-1-3-8-18/h1-5,7-9,11,13-16,23H,6,10,12,17H2,(H,26,29)(H,27,28)
4.3 InChlKey
WQKXOAJVNFOHNZ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC(C2=CC=CC=C2C1)NC(=O)CNC(=O)C3=CC=C(C=C3)C4=CC=CC=C4
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
