3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
73 76 0 1 0 0 0 0 0999 V2000
6.9875 1.9259 0.5244 S 0 0 0 0 0 0 0 0 0 0 0 0
8.2593 1.3165 0.8428 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4871 3.0708 1.2519 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2100 -1.8647 2.5705 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0803 2.9581 1.4037 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4895 -1.6337 0.0987 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7810 0.7082 0.5192 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2543 -1.8755 0.1700 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9354 -0.2151 1.1110 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.7611 -0.0049 -0.9048 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6566 -1.1758 -0.1361 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7089 -2.2995 0.2760 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1199 -1.6131 0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4004 0.0878 0.6956 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0766 -0.4769 -0.3377 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3835 1.1977 0.3358 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9813 -3.5718 -0.5330 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3772 -1.8095 1.2191 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6268 -1.5025 -0.9973 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6948 -1.1900 -0.6720 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8377 -1.3883 0.7299 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9881 2.3293 -1.2030 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7826 -2.1570 2.5989 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1231 -1.4188 -2.3032 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5656 -0.7734 -1.6985 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0164 -1.1966 1.5283 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9912 3.4163 -1.5184 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2411 -1.0032 -3.3046 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0830 -0.6850 -3.0094 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1533 0.1105 1.8179 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1717 0.6055 0.8578 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5643 1.8819 0.6962 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8082 -0.4504 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5703 2.2517 -0.2748 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1395 1.3120 -1.0442 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1857 1.6051 -2.0714 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9597 3.5285 0.7532 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5134 -0.9071 -1.1867 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8743 -2.5486 1.3283 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3505 -2.4549 -0.6500 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3087 -1.9442 1.0408 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4966 -0.1449 1.7640 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3862 0.4696 0.5375 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9566 -0.2266 -1.3966 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1033 -0.8178 -0.1705 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1912 2.0510 0.9936 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2223 1.5143 -0.7000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1099 -3.3818 -1.6016 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1578 -4.2863 -0.4200 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8852 -4.0767 -0.1758 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2590 1.4402 -1.7755 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9886 2.6651 -1.4876 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0257 -1.9023 3.3437 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9811 -3.2305 2.6836 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6823 -1.6081 2.8964 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1393 -1.6728 -2.5725 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6100 -0.5434 -1.5145 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7645 4.3353 -0.9683 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0068 3.1088 -1.2490 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9787 3.6486 -2.5878 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5931 -0.9322 -4.3306 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7518 -0.3712 -3.8065 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6715 0.3992 0.3479 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5116 -0.7630 2.3735 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8928 0.8711 2.5619 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8529 3.2958 -0.3624 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2127 -0.6902 -1.5039 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8428 1.2985 -3.0652 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4263 2.6725 -2.1164 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1099 1.0644 -1.8416 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2218 3.9102 -0.2398 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1337 2.8138 0.6740 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6129 4.3739 1.3552 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 2 0 0 0 0
1 7 1 0 0 0 0
1 22 1 0 0 0 0
4 26 2 0 0 0 0
5 32 1 0 0 0 0
5 37 1 0 0 0 0
6 33 2 0 0 0 0
7 15 1 0 0 0 0
7 16 1 0 0 0 0
8 12 1 0 0 0 0
8 18 1 0 0 0 0
8 19 1 0 0 0 0
9 26 1 0 0 0 0
9 30 1 0 0 0 0
9 63 1 0 0 0 0
10 33 1 0 0 0 0
10 35 1 0 0 0 0
10 67 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
11 38 1 0 0 0 0
12 17 1 0 0 0 0
12 39 1 0 0 0 0
13 15 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 16 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
17 50 1 0 0 0 0
18 21 2 0 0 0 0
18 23 1 0 0 0 0
19 20 1 0 0 0 0
19 24 2 0 0 0 0
20 21 1 0 0 0 0
20 25 2 0 0 0 0
21 26 1 0 0 0 0
22 27 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
23 53 1 0 0 0 0
23 54 1 0 0 0 0
23 55 1 0 0 0 0
24 28 1 0 0 0 0
24 56 1 0 0 0 0
25 29 1 0 0 0 0
25 57 1 0 0 0 0
27 58 1 0 0 0 0
27 59 1 0 0 0 0
27 60 1 0 0 0 0
28 29 2 0 0 0 0
28 61 1 0 0 0 0
29 62 1 0 0 0 0
30 31 1 0 0 0 0
30 64 1 0 0 0 0
30 65 1 0 0 0 0
31 32 2 0 0 0 0
31 33 1 0 0 0 0
32 34 1 0 0 0 0
34 35 2 0 0 0 0
34 66 1 0 0 0 0
35 36 1 0 0 0 0
36 68 1 0 0 0 0
36 69 1 0 0 0 0
36 70 1 0 0 0 0
37 71 1 0 0 0 0
37 72 1 0 0 0 0
37 73 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[1-(1-ethylsulfonylpiperidin-4-yl)ethyl]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylindole-3-carboxamide
4.2 InChl
InChI=1S/C27H36N4O5S/c1-6-37(34,35)30-13-11-20(12-14-30)18(3)31-19(4)25(21-9-7-8-10-23(21)31)27(33)28-16-22-24(36-5)15-17(2)29-26(22)32/h7-10,15,18,20H,6,11-14,16H2,1-5H3,(H,28,33)(H,29,32)
4.3 InChlKey
LHGUZCKPFXXVPV-UHFFFAOYSA-N
4.4 Canonical SMILES
CCS(=O)(=O)N1CCC(CC1)C(C)N2C(=C(C3=CC=CC=C32)C(=O)NCC4=C(C=C(NC4=O)C)OC)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
