3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 57 0 1 0 0 0 0 0999 V2000
0.3680 -3.4664 -0.7166 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4817 0.8342 2.0651 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9486 -1.2601 -1.1224 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1495 0.0784 0.7883 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2707 -1.4395 0.6160 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0193 -0.6532 0.2195 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0455 -2.9358 0.3466 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5998 -3.7431 1.4730 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0692 -0.2615 -1.2507 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2791 0.5171 1.1843 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5487 -0.8755 -0.0275 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4235 -4.8762 0.8742 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4598 -4.2767 2.4321 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5388 1.3100 1.0659 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4751 -1.1921 -2.2072 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7086 1.0281 -1.6413 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5205 -0.8332 -3.5544 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7539 1.3870 -2.9884 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7025 0.7046 0.5914 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5520 2.6560 1.4312 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3326 0.8116 0.5351 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1598 0.4564 -3.9450 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8794 1.4452 0.4823 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7289 3.3968 1.3221 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8014 1.7261 1.4783 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0301 0.6202 -0.6574 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8926 2.7913 0.8476 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9679 2.4493 1.2288 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1965 1.3433 -0.9071 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6654 2.2578 0.0361 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4161 -1.3880 1.7038 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8591 -1.3386 0.3988 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2838 -3.0828 2.0188 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7934 -5.5992 0.3441 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1589 -4.4900 0.1597 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9663 -5.4156 1.6576 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1706 -4.9292 1.9130 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0005 -4.8481 3.2446 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0338 -3.4570 2.8766 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7711 -2.1964 -1.9183 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3630 1.7674 -0.9249 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6993 0.2911 1.6756 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8389 -1.5570 -4.2988 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4674 2.3892 -3.2934 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7390 -0.3434 0.3133 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6540 3.1464 1.7976 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1943 0.7357 -4.9940 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7867 0.9733 0.1165 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7391 4.4452 1.6053 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2672 1.8851 2.4116 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7302 -0.0654 -1.4371 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8091 3.3680 0.7631 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3330 3.1615 1.9630 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7402 1.1958 -1.8358 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5734 2.8210 -0.1583 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 2 0 0 0 0
2 10 2 0 0 0 0
3 11 2 0 0 0 0
4 11 1 0 0 0 0
4 21 1 0 0 0 0
4 42 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
5 31 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 32 1 0 0 0 0
7 8 1 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
8 33 1 0 0 0 0
9 15 2 0 0 0 0
9 16 1 0 0 0 0
10 14 1 0 0 0 0
12 34 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
13 39 1 0 0 0 0
14 19 2 0 0 0 0
14 20 1 0 0 0 0
15 17 1 0 0 0 0
15 40 1 0 0 0 0
16 18 2 0 0 0 0
16 41 1 0 0 0 0
17 22 2 0 0 0 0
17 43 1 0 0 0 0
18 22 1 0 0 0 0
18 44 1 0 0 0 0
19 23 1 0 0 0 0
19 45 1 0 0 0 0
20 24 2 0 0 0 0
20 46 1 0 0 0 0
21 25 2 0 0 0 0
21 26 1 0 0 0 0
22 47 1 0 0 0 0
23 27 2 0 0 0 0
23 48 1 0 0 0 0
24 27 1 0 0 0 0
24 49 1 0 0 0 0
25 28 1 0 0 0 0
25 50 1 0 0 0 0
26 29 2 0 0 0 0
26 51 1 0 0 0 0
27 52 1 0 0 0 0
28 30 2 0 0 0 0
28 53 1 0 0 0 0
29 30 1 0 0 0 0
29 54 1 0 0 0 0
30 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-methyl-3-oxo-2-(2-oxo-1,2-diphenylethyl)-N-phenylpentanamide
4.2 InChl
InChI=1S/C26H25NO3/c1-18(2)24(28)23(26(30)27-21-16-10-5-11-17-21)22(19-12-6-3-7-13-19)25(29)20-14-8-4-9-15-20/h3-18,22-23H,1-2H3,(H,27,30)
4.3 InChlKey
NEZKETACRYVPDN-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)C(=O)C(C(C1=CC=CC=C1)C(=O)C2=CC=CC=C2)C(=O)NC3=CC=CC=C3
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
