3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
63 66 0 1 0 0 0 0 0999 V2000
6.6635 1.5982 1.7293 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7233 2.1891 -1.5825 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4929 -1.2188 -1.4679 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0517 2.3469 0.6013 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6208 -0.2736 -0.8637 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9444 0.2290 -1.3535 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8183 1.3479 1.6771 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8237 -0.0158 0.2032 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0513 -0.2525 -1.0915 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4148 1.3090 0.8568 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3362 -0.0283 -0.0451 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2797 1.5958 2.0784 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0936 0.3337 1.2268 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5247 -1.5325 -1.7846 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7266 0.6114 -1.4038 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9641 -1.1874 -0.0707 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6056 -0.8666 -0.1122 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4708 0.2704 -0.9572 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1565 1.7066 -2.3006 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4637 -2.2626 0.6729 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3005 -1.6560 0.6236 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7772 0.9908 -1.3182 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5463 -3.0315 1.3945 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1850 -2.7346 1.3719 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2182 0.7734 -1.7067 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1670 0.5860 -0.5591 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1676 -0.3103 -0.4872 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9504 1.5077 0.6099 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0246 -0.4028 0.6740 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8337 0.4181 1.7175 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6712 0.3915 2.9557 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7861 -2.4321 -1.2881 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6301 -0.8032 0.9367 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2793 0.5702 -1.7760 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3639 1.3013 1.1637 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5456 2.1249 0.1347 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5833 0.7023 -0.8257 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6831 -1.0105 -0.3817 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0366 2.5838 2.4823 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1045 0.8613 2.8733 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9624 -0.4309 2.0016 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1649 0.4071 1.0138 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6527 -2.3778 -1.1042 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4872 -1.3700 -2.2827 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8198 -1.8385 -2.5668 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7378 2.4533 -1.7503 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7650 1.3238 -3.1272 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3189 2.2252 -2.7718 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5094 -2.5364 0.7061 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3637 -1.4410 0.6553 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9009 -3.8753 1.9810 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5083 -3.3436 1.9461 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8891 -0.7757 -1.2301 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1414 1.8298 -1.9853 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5614 0.2334 -2.5956 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8193 -1.1418 0.6792 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7023 1.9533 2.4849 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4520 -0.3747 2.9044 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1624 1.3585 3.1065 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0512 0.1773 3.8326 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0758 -3.1150 -2.0925 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0423 -2.9096 -0.3358 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7035 -2.2814 -1.3520 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 13 1 0 0 0 0
2 22 2 0 0 0 0
3 27 1 0 0 0 0
3 32 1 0 0 0 0
4 28 2 0 0 0 0
5 9 1 0 0 0 0
5 15 1 0 0 0 0
5 16 1 0 0 0 0
6 22 1 0 0 0 0
6 25 1 0 0 0 0
6 53 1 0 0 0 0
7 28 1 0 0 0 0
7 30 1 0 0 0 0
7 57 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 33 1 0 0 0 0
9 14 1 0 0 0 0
9 34 1 0 0 0 0
10 12 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 13 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
15 18 2 0 0 0 0
15 19 1 0 0 0 0
16 17 1 0 0 0 0
16 20 2 0 0 0 0
17 18 1 0 0 0 0
17 21 2 0 0 0 0
18 22 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
20 23 1 0 0 0 0
20 49 1 0 0 0 0
21 24 1 0 0 0 0
21 50 1 0 0 0 0
23 24 2 0 0 0 0
23 51 1 0 0 0 0
24 52 1 0 0 0 0
25 26 1 0 0 0 0
25 54 1 0 0 0 0
25 55 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
27 29 1 0 0 0 0
29 30 2 0 0 0 0
29 56 1 0 0 0 0
30 31 1 0 0 0 0
31 58 1 0 0 0 0
31 59 1 0 0 0 0
31 60 1 0 0 0 0
32 61 1 0 0 0 0
32 62 1 0 0 0 0
32 63 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-1-[(1R)-1-(oxan-4-yl)ethyl]indole-3-carboxamide
4.2 InChl
InChI=1S/C25H31N3O4/c1-15-13-22(31-4)20(24(29)27-15)14-26-25(30)23-17(3)28(21-8-6-5-7-19(21)23)16(2)18-9-11-32-12-10-18/h5-8,13,16,18H,9-12,14H2,1-4H3,(H,26,30)(H,27,29)/t16-/m1/s1
4.3 InChlKey
PFPSFENQCNMITC-MRXNPFEDSA-N
4.4 Canonical SMILES
CC1=CC(=C(C(=O)N1)CNC(=O)C2=C(N(C3=CC=CC=C32)C(C)C4CCOCC4)C)OC
4.5 lsomeric SMILES
CC1=CC(=C(C(=O)N1)CNC(=O)C2=C(N(C3=CC=CC=C32)[C@H](C)C4CCOCC4)C)OC
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
