3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 53 0 0 0 0 0 0 0999 V2000
-5.4049 -1.8683 0.9563 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3704 -2.1447 -0.0892 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3690 -0.8843 -1.5405 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3609 -0.1533 1.6806 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8831 0.3581 0.4002 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8822 0.0956 -0.5995 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7191 0.2675 -0.0251 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7193 0.2289 -0.1732 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7334 1.4794 0.5327 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8024 1.3470 -0.6711 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3464 1.4427 0.3885 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4155 1.3848 -0.5268 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4929 0.3410 0.2631 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4746 0.1542 -0.4596 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4785 -0.8709 -0.2946 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4100 -0.9647 0.0364 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8655 -0.8342 -0.1505 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7969 -1.0023 -0.1077 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3788 2.7514 0.9775 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5224 2.5999 -1.0509 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7300 -0.7039 0.7385 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7028 -1.0105 -0.4237 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1905 -0.2974 0.7901 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1644 -0.6829 -0.6623 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9307 -0.5049 -0.5139 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9152 -0.2839 0.5902 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4070 -0.2071 -0.4981 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3926 -0.0372 0.4326 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7778 2.3352 0.6370 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9008 2.3206 -0.7291 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0375 -1.7961 -0.6552 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9128 -1.8813 0.3425 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4240 -1.7285 -0.4085 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2516 -1.9633 0.0777 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6384 3.5199 1.2257 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9802 2.5860 1.8778 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0142 3.1564 0.1830 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8352 3.4442 -1.1748 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0460 2.4691 -2.0037 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2404 2.8819 -0.2736 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3065 1.2818 0.4330 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3390 0.9661 -0.8566 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6768 -0.8982 1.5666 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2798 0.7562 1.0755 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6411 -1.5746 -1.0846 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2567 0.1256 -1.3955 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9034 -0.8535 0.2299 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8327 -0.3977 -1.4872 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5657 0.8430 -0.2409 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5538 0.7817 -0.2728 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8261 0.2370 1.3984 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8796 -0.9469 0.0731 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 2 0 0 0 0
2 22 2 0 0 0 0
3 25 2 0 0 0 0
4 26 2 0 0 0 0
5 13 1 0 0 0 0
5 21 1 0 0 0 0
5 41 1 0 0 0 0
6 14 1 0 0 0 0
6 22 1 0 0 0 0
6 42 1 0 0 0 0
7 8 1 0 0 0 0
7 11 2 0 0 0 0
7 15 1 0 0 0 0
8 12 2 0 0 0 0
8 16 1 0 0 0 0
9 11 1 0 0 0 0
9 13 2 0 0 0 0
9 19 1 0 0 0 0
10 12 1 0 0 0 0
10 14 2 0 0 0 0
10 20 1 0 0 0 0
11 29 1 0 0 0 0
12 30 1 0 0 0 0
13 17 1 0 0 0 0
14 18 1 0 0 0 0
15 17 2 0 0 0 0
15 31 1 0 0 0 0
16 18 2 0 0 0 0
16 32 1 0 0 0 0
17 33 1 0 0 0 0
18 34 1 0 0 0 0
19 35 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
20 38 1 0 0 0 0
20 39 1 0 0 0 0
20 40 1 0 0 0 0
21 23 1 0 0 0 0
22 24 1 0 0 0 0
23 25 1 0 0 0 0
23 43 1 0 0 0 0
23 44 1 0 0 0 0
24 26 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
25 27 1 0 0 0 0
26 28 1 0 0 0 0
27 47 1 0 0 0 0
27 48 1 0 0 0 0
27 49 1 0 0 0 0
28 50 1 0 0 0 0
28 51 1 0 0 0 0
28 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[2-methyl-4-[3-methyl-4-(3-oxobutanoylamino)phenyl]phenyl]-3-oxobutanamide
4.2 InChl
InChI=1S/C22H24N2O4/c1-13-9-17(5-7-19(13)23-21(27)11-15(3)25)18-6-8-20(14(2)10-18)24-22(28)12-16(4)26/h5-10H,11-12H2,1-4H3,(H,23,27)(H,24,28)
4.3 InChlKey
CRRLDLPBQWRVGN-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C=CC(=C1)C2=CC(=C(C=C2)NC(=O)CC(=O)C)C)NC(=O)CC(=O)C
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
