3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
74 75 0 1 0 0 0 0 0999 V2000
0.4948 -0.3299 1.9227 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4622 1.7969 -0.5768 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9964 1.1392 1.5459 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5248 1.6844 -0.8467 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3722 3.0459 1.5551 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0287 5.1235 0.7305 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9100 0.6276 0.6595 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3404 -0.8920 -0.1727 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7201 1.8651 -0.1136 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9182 -1.5261 0.3916 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9470 -1.4583 1.5550 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4828 -0.7252 -0.8155 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4274 -0.0383 1.8630 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9519 0.6829 -0.4436 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5860 -2.9930 0.0669 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3720 -0.8543 0.8188 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6475 -0.3034 -0.0248 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7381 -1.0413 -0.8383 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8231 -3.4952 -1.2128 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0480 -3.8209 1.0523 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1903 1.1856 0.6184 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8635 -2.5290 -0.4418 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5471 1.1771 -0.3897 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4762 -0.8781 -2.3415 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5221 -4.8251 -1.5069 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2530 -5.1508 0.7580 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7582 2.3939 -0.7006 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0159 -5.6529 -0.5213 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1244 -2.7413 1.0440 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8777 3.2845 -0.3356 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9055 3.4643 0.3798 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8463 3.0183 -2.0914 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8145 1.3024 -0.5337 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3909 3.5450 -1.7439 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8025 3.9187 0.6898 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5434 -1.8910 2.4789 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8219 -2.0676 1.2874 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7723 -0.6436 -1.6459 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3661 -1.2475 -1.2096 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6439 0.5917 2.2929 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2249 -0.0894 2.6122 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3872 1.1632 -1.3243 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1136 1.3080 -0.1183 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9073 -0.3274 1.0410 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1204 -1.3231 -1.0637 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7099 -0.5736 -0.6341 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2305 -2.8967 -2.0193 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1530 -3.4503 2.0535 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9609 -3.0806 -0.7311 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6920 -2.9735 -1.0071 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2775 -1.3599 -2.9133 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4571 0.1729 -2.6448 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5359 -1.3443 -2.6510 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7040 -5.2163 -2.5037 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6744 -5.7946 1.5245 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2516 -6.6879 -0.7508 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9754 -2.1436 1.3848 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3532 -3.7950 1.2343 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2503 -2.4853 1.6495 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5076 1.3631 0.2850 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8951 3.7538 -0.2081 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1188 3.0779 1.3795 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9979 4.0746 0.4547 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7404 4.1344 0.1415 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0592 3.7683 -2.2306 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8156 3.4974 -2.2635 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6916 2.2600 -2.8676 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5484 0.4086 -1.1100 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7885 1.6553 -0.8933 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9812 0.9820 0.4976 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4884 4.6185 -1.9369 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7128 3.1253 -2.4948 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3767 3.0903 -1.8948 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9643 3.4966 2.1942 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 2 0 0 0 0
2 21 1 0 0 0 0
2 27 1 0 0 0 0
3 21 2 0 0 0 0
4 23 2 0 0 0 0
5 35 1 0 0 0 0
5 74 1 0 0 0 0
6 35 2 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
7 21 1 0 0 0 0
8 16 1 0 0 0 0
8 17 1 0 0 0 0
8 45 1 0 0 0 0
9 23 1 0 0 0 0
9 30 1 0 0 0 0
9 60 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 15 1 0 0 0 0
10 16 1 0 0 0 0
11 13 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 14 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 19 2 0 0 0 0
15 20 1 0 0 0 0
17 18 1 0 0 0 0
17 23 1 0 0 0 0
17 44 1 0 0 0 0
18 22 1 0 0 0 0
18 24 1 0 0 0 0
18 46 1 0 0 0 0
19 25 1 0 0 0 0
19 47 1 0 0 0 0
20 26 2 0 0 0 0
20 48 1 0 0 0 0
22 29 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
24 51 1 0 0 0 0
24 52 1 0 0 0 0
24 53 1 0 0 0 0
25 28 2 0 0 0 0
25 54 1 0 0 0 0
26 28 1 0 0 0 0
26 55 1 0 0 0 0
27 31 1 0 0 0 0
27 32 1 0 0 0 0
27 33 1 0 0 0 0
28 56 1 0 0 0 0
29 57 1 0 0 0 0
29 58 1 0 0 0 0
29 59 1 0 0 0 0
30 34 1 0 0 0 0
30 35 1 0 0 0 0
30 61 1 0 0 0 0
31 62 1 0 0 0 0
31 63 1 0 0 0 0
31 64 1 0 0 0 0
32 65 1 0 0 0 0
32 66 1 0 0 0 0
32 67 1 0 0 0 0
33 68 1 0 0 0 0
33 69 1 0 0 0 0
33 70 1 0 0 0 0
34 71 1 0 0 0 0
34 72 1 0 0 0 0
34 73 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-2-[[(2S)-3-methyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]amino]pentanoyl]amino]propanoic acid
4.2 InChl
InChI=1S/C26H39N3O6/c1-7-17(2)20(21(30)27-18(3)22(31)32)28-23(33)26(19-11-9-8-10-12-19)13-15-29(16-14-26)24(34)35-25(4,5)6/h8-12,17-18,20H,7,13-16H2,1-6H3,(H,27,30)(H,28,33)(H,31,32)/t17?,18-,20+/m1/s1
4.3 InChlKey
VBZDUIFFHHKTRY-FLXSOZOKSA-N
4.4 Canonical SMILES
CCC(C)[C@@H](C(=O)N[C@H](C)C(=O)O)NC(=O)C1(CCN(CC1)C(=O)OC(C)(C)C)C2=CC=CC=C2
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
