3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 54 0 1 0 0 0 0 0999 V2000
-0.4857 0.6194 0.5185 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0754 -0.4665 2.4943 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9372 0.4672 2.1504 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0678 0.1385 0.8177 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2496 -0.4885 1.8249 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4561 -2.0101 1.8622 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0348 -2.7344 0.6034 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2229 -0.1211 1.6819 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2653 -3.1979 0.4923 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9576 -2.9189 -0.4124 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7913 0.9672 0.3547 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3627 0.5701 1.0698 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0072 0.4629 -0.5140 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4859 1.6840 0.0177 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6570 0.1192 -0.3366 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2621 2.1679 0.8778 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0647 1.2207 -0.0664 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6005 2.5253 0.7111 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6540 -3.8660 -0.6688 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5687 -3.5869 -1.5736 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8928 -0.3784 -1.2071 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2629 -4.0604 -1.7018 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8359 2.0279 -0.1595 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2309 -0.0207 -1.3739 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7016 1.1803 -0.8511 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0554 2.1422 0.2027 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7039 0.8824 -1.3541 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7148 2.7530 -0.8639 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3635 1.4931 -2.4207 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3689 2.4285 -2.1755 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5598 -0.0748 2.7932 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9038 -2.4338 2.7120 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5121 -2.2352 2.0648 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6320 0.3067 -0.0826 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9872 -3.0575 1.2911 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9772 -2.5557 -0.3223 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2736 -0.8156 -0.7415 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5927 2.8326 1.4170 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9466 3.4687 1.1284 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6708 -4.2347 -0.7685 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2826 -3.7382 -2.3780 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5466 -1.3219 -1.6240 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0400 -4.5803 -2.6059 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2257 2.9616 0.2408 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9054 -0.6802 -1.9122 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7435 1.4581 -0.9813 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3331 2.4097 1.2179 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9535 0.1350 -1.5888 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4970 3.4820 -0.6733 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1004 1.2348 -3.4423 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8835 2.9028 -3.0060 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 11 1 0 0 0 0
2 8 2 0 0 0 0
3 12 2 0 0 0 0
4 5 1 0 0 0 0
4 12 1 0 0 0 0
4 34 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 31 1 0 0 0 0
6 7 1 0 0 0 0
6 32 1 0 0 0 0
6 33 1 0 0 0 0
7 9 2 0 0 0 0
7 10 1 0 0 0 0
9 19 1 0 0 0 0
9 35 1 0 0 0 0
10 20 2 0 0 0 0
10 36 1 0 0 0 0
11 15 2 0 0 0 0
11 16 1 0 0 0 0
12 17 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 21 2 0 0 0 0
14 18 1 0 0 0 0
14 23 2 0 0 0 0
15 37 1 0 0 0 0
16 18 2 0 0 0 0
16 38 1 0 0 0 0
17 26 2 0 0 0 0
17 27 1 0 0 0 0
18 39 1 0 0 0 0
19 22 2 0 0 0 0
19 40 1 0 0 0 0
20 22 1 0 0 0 0
20 41 1 0 0 0 0
21 24 1 0 0 0 0
21 42 1 0 0 0 0
22 43 1 0 0 0 0
23 25 1 0 0 0 0
23 44 1 0 0 0 0
24 25 2 0 0 0 0
24 45 1 0 0 0 0
25 46 1 0 0 0 0
26 28 1 0 0 0 0
26 47 1 0 0 0 0
27 29 2 0 0 0 0
27 48 1 0 0 0 0
28 30 2 0 0 0 0
28 49 1 0 0 0 0
29 30 1 0 0 0 0
29 50 1 0 0 0 0
30 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
naphthalen-2-yl 2-benzamido-3-phenylpropanoate
4.2 InChl
InChI=1S/C26H21NO3/c28-25(21-12-5-2-6-13-21)27-24(17-19-9-3-1-4-10-19)26(29)30-23-16-15-20-11-7-8-14-22(20)18-23/h1-16,18,24H,17H2,(H,27,28)
4.3 InChlKey
NPPKNSHRAVHLHD-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)CC(C(=O)OC2=CC3=CC=CC=C3C=C2)NC(=O)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
