3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
68 69 0 1 0 0 0 0 0999 V2000
0.0879 -0.7595 -2.2356 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7602 -1.1556 1.9090 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9919 0.5631 -1.8614 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5314 -1.1860 -0.4414 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5676 -1.7851 -0.3150 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8120 -0.8260 -0.6815 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4184 -2.3113 0.6968 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1729 -2.1383 -0.2580 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0758 -3.5919 -0.6804 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6683 -4.6467 0.1637 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5702 -1.1842 -1.1876 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7255 -1.0367 0.5015 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2345 -4.5358 1.6281 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4259 -6.0708 -0.3381 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2565 -1.3144 0.7951 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6980 0.1056 -1.3416 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3148 0.0176 1.4520 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4074 1.5516 -0.9135 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5743 1.3640 1.4302 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6555 1.8394 0.5501 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6153 2.0641 0.0955 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1651 -0.2604 -1.1583 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6289 1.6681 1.4786 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9112 2.2765 0.9715 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6178 1.8238 -0.8494 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6511 2.9523 -0.1943 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8580 1.9339 2.8288 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1404 2.5423 2.3214 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6559 2.4717 -2.0841 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6893 3.6001 -1.4289 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1138 2.3710 3.2501 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6916 3.3599 -2.3738 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3921 0.2978 -1.7294 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1982 -1.9786 0.7598 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1548 -3.7956 -0.6546 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2255 -3.7158 -1.7298 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7474 -4.4592 0.1076 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0486 -1.8624 -1.2067 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8530 -0.7236 -0.5399 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8537 -4.6107 1.7289 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6805 -5.3408 2.2229 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5579 -3.5960 2.0819 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6360 -6.3338 -0.2866 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9862 -6.7975 0.2597 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7496 -6.1726 -1.3792 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5017 0.0214 -2.4185 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3715 0.1803 1.2013 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2938 -0.3571 2.4844 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1229 -1.2258 0.1992 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0079 2.2483 -1.5135 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3633 1.8014 -1.1473 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5320 1.2525 1.7506 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0279 2.0200 2.1853 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0925 -2.9868 0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4153 -2.1880 0.5233 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6452 1.3294 1.1640 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7192 2.4222 0.2601 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7941 1.1504 -0.6341 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4353 3.1463 0.5326 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0584 1.8005 3.5515 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1177 2.8841 2.6493 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8765 2.2875 -2.8178 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4959 4.2915 -1.6548 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2922 2.5782 4.3012 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7209 3.8651 -3.3348 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7020 0.4102 -0.6860 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6236 -0.7066 -2.0962 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9347 1.0272 -2.3367 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 2 0 0 0 0
2 15 2 0 0 0 0
3 22 1 0 0 0 0
3 33 1 0 0 0 0
4 22 2 0 0 0 0
5 8 1 0 0 0 0
5 15 1 0 0 0 0
5 38 1 0 0 0 0
6 11 1 0 0 0 0
6 16 1 0 0 0 0
6 49 1 0 0 0 0
7 12 1 0 0 0 0
7 54 1 0 0 0 0
7 55 1 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 34 1 0 0 0 0
9 10 1 0 0 0 0
9 35 1 0 0 0 0
9 36 1 0 0 0 0
10 13 1 0 0 0 0
10 14 1 0 0 0 0
10 37 1 0 0 0 0
12 15 1 0 0 0 0
12 17 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
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
16 18 1 0 0 0 0
16 22 1 0 0 0 0
16 46 1 0 0 0 0
17 19 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
18 20 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
19 21 1 0 0 0 0
19 52 1 0 0 0 0
19 53 1 0 0 0 0
20 23 2 0 0 0 0
20 24 1 0 0 0 0
21 25 2 0 0 0 0
21 26 1 0 0 0 0
23 27 1 0 0 0 0
23 56 1 0 0 0 0
24 28 2 0 0 0 0
24 57 1 0 0 0 0
25 29 1 0 0 0 0
25 58 1 0 0 0 0
26 30 2 0 0 0 0
26 59 1 0 0 0 0
27 31 2 0 0 0 0
27 60 1 0 0 0 0
28 31 1 0 0 0 0
28 61 1 0 0 0 0
29 32 2 0 0 0 0
29 62 1 0 0 0 0
30 32 1 0 0 0 0
30 63 1 0 0 0 0
31 64 1 0 0 0 0
32 65 1 0 0 0 0
33 66 1 0 0 0 0
33 67 1 0 0 0 0
33 68 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate
4.2 InChl
InChI=1S/C26H35N3O4/c1-18(2)16-22(28-24(30)21(27)15-14-19-10-6-4-7-11-19)25(31)29-23(26(32)33-3)17-20-12-8-5-9-13-20/h4-13,18,21-23H,14-17,27H2,1-3H3,(H,28,30)(H,29,31)/t21-,22-,23-/m0/s1
4.3 InChlKey
JQFXBNCOIQAUPT-VABKMULXSA-N
4.4 Canonical SMILES
CC(C)CC(C(=O)NC(CC1=CC=CC=C1)C(=O)OC)NC(=O)C(CCC2=CC=CC=C2)N
4.5 lsomeric SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)OC)NC(=O)[C@H](CCC2=CC=CC=C2)N
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
