3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
70 72 0 0 0 0 0 0 0999 V2000
-0.7241 0.6339 -0.6317 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0086 -3.9928 -0.9079 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3490 1.9481 -0.2017 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7276 2.4584 0.8237 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3450 0.2208 -0.5497 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.2947 -2.2322 0.3100 N 0 0 0 0 0 0 0 0 0 0 0 0
8.5557 -3.1720 0.5725 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6957 2.6853 0.7868 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1626 3.0236 -0.6292 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4550 1.4692 1.3165 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6846 3.1631 -0.6931 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9673 1.6591 1.1876 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8016 2.0770 -0.3168 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3400 1.4221 0.0912 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4967 3.3729 1.6709 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4873 0.7369 -0.2928 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8464 1.3196 0.2419 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9850 -0.3178 -1.0551 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6259 0.5506 0.4911 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5723 -0.3872 -0.3362 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7097 0.0898 -0.9880 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6699 -1.4760 0.5301 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6215 -1.5587 -1.0334 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2623 -0.6904 0.5128 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9444 -0.5224 -0.7735 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9047 -2.0881 0.7446 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7600 -1.7452 -0.2494 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0421 -1.6113 0.0928 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6082 1.2581 -1.9185 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4511 -1.9904 1.2310 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1630 -0.0085 -1.4749 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0060 -3.2567 1.6747 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4237 -3.0391 -0.2263 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9310 3.5407 1.4349 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8593 2.2630 -1.3564 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6967 3.9609 -0.9582 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1820 0.5489 0.7893 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1973 1.3028 2.3701 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 4.0415 -0.1145 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9630 3.3452 -1.7385 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4478 0.7385 1.5392 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2903 2.4669 1.8580 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2019 2.7460 0.4566 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0685 2.5301 -1.2816 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3236 4.3941 1.3164 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5705 3.1976 1.6833 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1250 3.2821 2.6966 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0790 1.1443 1.2982 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3139 2.2493 -0.0971 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1066 -0.1915 -1.6823 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0277 1.3646 1.0887 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0233 0.1957 -1.5136 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2128 -2.3644 -1.6376 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1405 -0.7626 1.1427 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0552 1.0180 -2.8898 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5841 1.5644 -2.1467 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1106 2.1304 -1.4867 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3462 -3.0714 1.0862 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5161 -1.5623 0.8582 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5038 -1.7633 2.3012 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4571 -0.7018 -2.2700 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9958 0.1037 -0.7714 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0475 0.9809 -1.9229 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8576 -3.1395 2.3544 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1300 -4.1816 1.1015 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1460 -3.3860 2.3356 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3668 -3.0658 0.8762 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1121 -1.9404 -0.2070 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9625 -2.4501 1.1529 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0412 -4.0632 0.6005 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 2 0 0 0 0
2 33 2 0 0 0 0
3 11 1 0 0 0 0
3 12 1 0 0 0 0
3 13 1 0 0 0 0
4 8 1 0 0 0 0
4 14 1 0 0 0 0
4 15 1 0 0 0 0
5 17 1 0 0 0 0
5 20 1 0 0 0 0
5 52 1 0 0 0 0
6 28 1 0 0 0 0
6 67 1 0 0 0 0
6 68 1 0 0 0 0
7 33 1 0 0 0 0
7 69 1 0 0 0 0
7 70 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 34 1 0 0 0 0
9 11 1 0 0 0 0
9 35 1 0 0 0 0
9 36 1 0 0 0 0
10 12 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
13 16 1 0 0 0 0
13 43 1 0 0 0 0
13 44 1 0 0 0 0
14 17 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
15 47 1 0 0 0 0
16 18 2 0 0 0 0
16 19 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
18 23 1 0 0 0 0
18 50 1 0 0 0 0
19 24 2 0 0 0 0
19 51 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
21 25 1 0 0 0 0
21 29 1 0 0 0 0
22 26 2 0 0 0 0
22 30 1 0 0 0 0
23 27 2 0 0 0 0
23 53 1 0 0 0 0
24 27 1 0 0 0 0
24 54 1 0 0 0 0
25 28 2 0 0 0 0
25 31 1 0 0 0 0
26 28 1 0 0 0 0
26 32 1 0 0 0 0
27 33 1 0 0 0 0
29 55 1 0 0 0 0
29 56 1 0 0 0 0
29 57 1 0 0 0 0
30 58 1 0 0 0 0
30 59 1 0 0 0 0
30 60 1 0 0 0 0
31 61 1 0 0 0 0
31 62 1 0 0 0 0
31 63 1 0 0 0 0
32 64 1 0 0 0 0
32 65 1 0 0 0 0
32 66 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[[4-[[2-(4-amino-2,3,5,6-tetramethylanilino)acetyl]-methylamino]piperidin-1-yl]methyl]benzamide
4.2 InChl
InChI=1S/C26H37N5O2/c1-16-18(3)25(19(4)17(2)24(16)27)29-14-23(32)30(5)22-10-12-31(13-11-22)15-20-6-8-21(9-7-20)26(28)33/h6-9,22,29H,10-15,27H2,1-5H3,(H2,28,33)
4.3 InChlKey
KCODNOOPOPTZMO-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C(=C(C(=C1N)C)C)NCC(=O)N(C)C2CCN(CC2)CC3=CC=C(C=C3)C(=O)N)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
