3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
74 76 0 1 0 0 0 0 0999 V2000
-1.8405 -1.1352 1.2099 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6902 0.3389 -0.9748 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0093 0.2632 1.1897 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9203 4.0938 1.3640 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5519 0.2992 -0.5570 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3625 -1.7080 0.7283 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2036 -1.0589 0.5665 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1924 -3.2241 -0.6675 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4439 1.8495 0.7794 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2335 -1.1224 -0.6335 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7751 4.6862 -0.8506 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4678 -3.3333 0.4123 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8908 -0.4540 1.2710 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7602 -3.3831 -1.0887 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6916 -3.7654 1.2228 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3434 -2.6973 0.2671 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3663 -0.5452 1.6537 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0106 -1.9619 0.8231 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5968 -2.0587 -0.3197 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0758 -2.6898 -1.4463 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9680 -3.0559 0.7679 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6606 0.5995 0.2251 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5200 -0.5792 0.4310 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2190 3.0372 -0.0126 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1192 3.7086 0.3168 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5960 -0.7385 -0.9250 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3728 3.9886 0.2691 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3015 2.7998 0.0835 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6187 0.4716 -1.8498 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3638 -1.9084 -1.5275 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9288 2.7764 -1.1622 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7666 1.9828 1.1140 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0213 1.9364 -1.3774 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8591 1.1427 0.8989 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4865 1.1195 -0.3467 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1449 0.3251 -1.8546 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6890 -4.0626 0.6575 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3050 -0.2020 2.1642 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8142 -4.4331 -1.4047 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9538 -2.9200 -1.6686 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5341 -3.5812 2.2926 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8293 -4.8488 1.1073 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9167 -3.3637 -0.4844 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6055 -3.3067 1.1408 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7403 0.4297 1.9853 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4918 -1.2420 2.4917 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3252 -2.8512 -0.5217 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3771 -1.5627 -1.2712 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9938 -1.6064 -1.3003 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2828 -2.8485 -2.5105 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8157 -3.5059 1.2980 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9833 -1.9969 1.0354 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0498 -2.7402 -0.9329 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4847 1.9582 1.7889 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2344 2.7581 -1.0733 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7616 -1.6985 -1.3202 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2372 4.6231 -0.2795 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1276 4.0462 1.3625 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0842 -0.4595 0.0165 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1254 0.2516 -2.8032 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0954 1.3213 -1.3979 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6468 0.7833 -2.0617 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9163 -2.2337 -2.4733 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3574 -2.7674 -0.8477 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4066 -1.6356 -1.7195 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5727 3.4071 -1.9726 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2889 1.9923 2.0901 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3166 4.5869 -1.7506 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5465 5.3437 -0.8042 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4604 1.9673 -2.3687 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2200 0.5123 1.7068 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9764 -0.3871 -1.8437 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4431 -0.0155 -2.6236 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5686 1.3086 -2.0843 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 2 0 0 0 0
2 22 2 0 0 0 0
3 23 2 0 0 0 0
4 27 2 0 0 0 0
5 35 1 0 0 0 0
5 36 1 0 0 0 0
6 13 1 0 0 0 0
6 16 1 0 0 0 0
6 18 1 0 0 0 0
7 17 1 0 0 0 0
7 19 1 0 0 0 0
7 23 1 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
8 53 1 0 0 0 0
9 22 1 0 0 0 0
9 24 1 0 0 0 0
9 54 1 0 0 0 0
10 23 1 0 0 0 0
10 26 1 0 0 0 0
10 56 1 0 0 0 0
11 27 1 0 0 0 0
11 68 1 0 0 0 0
11 69 1 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
12 18 1 0 0 0 0
12 37 1 0 0 0 0
13 17 1 0 0 0 0
13 22 1 0 0 0 0
13 38 1 0 0 0 0
14 20 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 21 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 19 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
24 25 1 0 0 0 0
24 27 1 0 0 0 0
24 55 1 0 0 0 0
25 28 1 0 0 0 0
25 57 1 0 0 0 0
25 58 1 0 0 0 0
26 29 1 0 0 0 0
26 30 1 0 0 0 0
26 59 1 0 0 0 0
28 31 2 0 0 0 0
28 32 1 0 0 0 0
29 60 1 0 0 0 0
29 61 1 0 0 0 0
29 62 1 0 0 0 0
30 63 1 0 0 0 0
30 64 1 0 0 0 0
30 65 1 0 0 0 0
31 33 1 0 0 0 0
31 66 1 0 0 0 0
32 34 2 0 0 0 0
32 67 1 0 0 0 0
33 35 2 0 0 0 0
33 70 1 0 0 0 0
34 35 1 0 0 0 0
34 71 1 0 0 0 0
36 72 1 0 0 0 0
36 73 1 0 0 0 0
36 74 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S)-3-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-4-(piperidine-4-carbonyl)-1-N-propan-2-ylpiperazine-1,3-dicarboxamide
4.2 InChl
InChI=1S/C25H38N6O5/c1-16(2)28-25(35)30-12-13-31(24(34)18-8-10-27-11-9-18)21(15-30)23(33)29-20(22(26)32)14-17-4-6-19(36-3)7-5-17/h4-7,16,18,20-21,27H,8-15H2,1-3H3,(H2,26,32)(H,28,35)(H,29,33)/t20-,21-/m0/s1
4.3 InChlKey
NCKYOXAOENVLJX-SFTDATJTSA-N
4.4 Canonical SMILES
CC(C)NC(=O)N1CCN([C@@H](C1)C(=O)N[C@@H](CC2=CC=C(C=C2)OC)C(=O)N)C(=O)C3CCNCC3
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
