3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
79 82 0 1 0 0 0 0 0999 V2000
-7.6128 0.4945 0.1853 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3270 2.3709 0.4070 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5730 0.2972 -2.7619 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9867 3.0190 1.1413 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5881 -0.5546 -2.0251 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6303 -1.4579 -0.6586 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3691 0.2678 0.6548 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2759 0.9788 -0.6600 N 0 0 0 0 0 0 0 0 0 0 0 0
7.3545 -0.4696 -0.5590 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0476 -1.3544 0.0488 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0420 -1.9440 -0.9373 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4724 -1.8316 -0.2727 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9869 0.1808 0.0386 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4966 -1.1928 0.6632 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0370 0.7818 0.9697 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1154 -3.4742 -0.9471 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1326 -0.7231 -1.5261 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0678 -1.6942 0.5042 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3171 -1.0860 0.3646 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3437 -0.4772 -0.9213 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4299 1.1455 0.4148 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3680 -0.3222 -2.8593 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3074 -2.3929 1.6573 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2388 -1.1784 1.4264 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4176 0.2665 -1.5190 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6231 -2.4710 2.6973 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7512 1.3248 -0.0702 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8773 -1.8740 2.5858 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9479 0.4054 -0.3043 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4692 2.1673 -1.3133 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9877 2.2148 1.1491 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3849 1.7898 -1.1087 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6467 1.2871 -0.5097 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3385 1.8575 0.4931 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1773 0.0123 -1.1065 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5624 1.2774 0.9999 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0377 0.1408 0.4693 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2932 -0.5268 0.9311 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1615 2.7449 2.2585 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8323 -1.6794 1.0709 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2829 -1.6060 -1.9494 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5610 -2.9180 -0.1706 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7237 -1.5766 -1.3103 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0038 0.5451 0.3546 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1601 0.5506 -0.9802 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5028 -1.5079 0.3737 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3339 -1.5264 1.6948 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8223 0.5181 2.0120 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0165 1.8738 0.8968 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1583 -3.9085 0.0549 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2433 -3.9004 -1.4562 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9982 -3.8201 -1.4954 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2871 0.3900 -3.3654 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4719 -1.1960 -3.5109 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3395 0.1773 -2.7827 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2649 -2.8822 1.7732 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2356 -0.7534 1.3684 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3655 -3.0108 3.6050 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5867 -1.9552 3.4052 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0550 1.0226 0.3285 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8635 0.9704 -0.5072 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7611 -0.2671 -1.1494 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1218 -0.2350 0.5680 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8137 3.0253 -1.1445 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4019 2.5863 -1.7099 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0123 1.5607 -2.1038 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9918 2.6542 1.1121 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3010 3.0602 1.2377 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9090 1.6367 2.0771 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4414 1.8057 -2.2021 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1703 2.8153 -0.7892 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0832 1.7801 1.8085 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7431 -1.3291 -0.9371 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0788 -1.5388 1.2904 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7712 0.0229 1.7488 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0143 -0.5962 0.1098 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9080 3.6973 2.7338 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6810 2.1287 3.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2257 2.2615 1.9596 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 27 1 0 0 0 0
2 21 2 0 0 0 0
3 25 2 0 0 0 0
4 34 1 0 0 0 0
4 39 1 0 0 0 0
5 35 2 0 0 0 0
6 11 1 0 0 0 0
6 17 1 0 0 0 0
6 18 1 0 0 0 0
7 14 1 0 0 0 0
7 15 1 0 0 0 0
7 21 1 0 0 0 0
8 25 1 0 0 0 0
8 32 1 0 0 0 0
8 60 1 0 0 0 0
9 35 1 0 0 0 0
9 37 1 0 0 0 0
9 73 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 40 1 0 0 0 0
11 16 1 0 0 0 0
11 41 1 0 0 0 0
12 14 1 0 0 0 0
12 42 1 0 0 0 0
12 43 1 0 0 0 0
13 15 1 0 0 0 0
13 44 1 0 0 0 0
13 45 1 0 0 0 0
14 46 1 0 0 0 0
14 47 1 0 0 0 0
15 48 1 0 0 0 0
15 49 1 0 0 0 0
16 50 1 0 0 0 0
16 51 1 0 0 0 0
16 52 1 0 0 0 0
17 20 2 0 0 0 0
17 22 1 0 0 0 0
18 19 1 0 0 0 0
18 23 2 0 0 0 0
19 20 1 0 0 0 0
19 24 2 0 0 0 0
20 25 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
22 55 1 0 0 0 0
23 26 1 0 0 0 0
23 56 1 0 0 0 0
24 28 1 0 0 0 0
24 57 1 0 0 0 0
26 28 2 0 0 0 0
26 58 1 0 0 0 0
27 29 1 0 0 0 0
27 30 1 0 0 0 0
27 31 1 0 0 0 0
28 59 1 0 0 0 0
29 61 1 0 0 0 0
29 62 1 0 0 0 0
29 63 1 0 0 0 0
30 64 1 0 0 0 0
30 65 1 0 0 0 0
30 66 1 0 0 0 0
31 67 1 0 0 0 0
31 68 1 0 0 0 0
31 69 1 0 0 0 0
32 33 1 0 0 0 0
32 70 1 0 0 0 0
32 71 1 0 0 0 0
33 34 2 0 0 0 0
33 35 1 0 0 0 0
34 36 1 0 0 0 0
36 37 2 0 0 0 0
36 72 1 0 0 0 0
37 38 1 0 0 0 0
38 74 1 0 0 0 0
38 75 1 0 0 0 0
38 76 1 0 0 0 0
39 77 1 0 0 0 0
39 78 1 0 0 0 0
39 79 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl 4-[1-[3-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-2-methylindol-1-yl]ethyl]piperidine-1-carboxylate
4.2 InChl
InChI=1S/C30H40N4O5/c1-18-16-25(38-7)23(27(35)32-18)17-31-28(36)26-20(3)34(24-11-9-8-10-22(24)26)19(2)21-12-14-33(15-13-21)29(37)39-30(4,5)6/h8-11,16,19,21H,12-15,17H2,1-7H3,(H,31,36)(H,32,35)
4.3 InChlKey
UOGFXARUXJCYNS-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=C(C(=O)N1)CNC(=O)C2=C(N(C3=CC=CC=C32)C(C)C4CCN(CC4)C(=O)OC(C)(C)C)C)OC
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
