3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 63 0 1 0 0 0 0 0999 V2000
2.1723 -2.8399 1.4680 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7818 -0.3068 1.1268 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0649 0.5212 1.6767 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0280 1.7038 0.3044 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8563 0.3361 -0.1109 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1368 -0.1203 -1.5634 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4927 -4.2253 -0.2926 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4956 0.7076 -0.1427 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9396 1.4953 0.0911 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4164 -2.1550 -0.8667 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6964 -1.3837 -0.6113 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5166 -3.1200 -2.0510 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5247 -0.1888 0.3328 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4765 -4.1753 -1.7285 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0452 -3.0809 0.2776 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4065 1.9220 -0.1899 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6525 3.3782 0.2247 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2739 4.4087 -0.4527 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3417 0.9904 0.5748 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8496 0.5213 0.5774 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0193 5.8336 0.0404 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0896 4.3486 -1.9716 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5995 0.5102 -0.6184 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0584 0.2834 1.3931 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6570 -0.6612 -0.7553 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9962 -0.7248 -0.0815 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1950 -1.5885 0.9956 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0424 0.0798 -0.5326 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4401 -1.6475 1.6217 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2875 0.0208 0.0933 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4864 -0.8429 1.1706 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5620 -1.4900 -1.0391 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0826 -1.0108 -1.5700 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4660 -2.0605 -0.2178 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5121 -3.5809 -2.0874 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3350 -2.6329 -3.0136 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2177 -0.5502 1.3209 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4734 -3.8765 -2.0481 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7219 -5.1567 -2.1413 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1172 -4.9955 0.2515 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5883 1.7894 -1.2621 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6564 1.1760 -1.0297 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7002 3.6383 0.0220 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5294 3.4668 1.3131 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3178 4.1638 -0.2217 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4203 1.9025 0.8880 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7070 6.5413 -0.4343 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1666 5.8984 1.1235 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0047 6.1527 -0.1815 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9611 4.4776 -2.2529 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4443 3.4000 -2.3852 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6667 5.1409 -2.4615 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7034 -0.4843 1.8286 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9543 1.1031 2.1104 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5129 0.6378 0.4630 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1555 -1.6351 -0.6934 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7786 -0.4096 -1.8162 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3870 -2.2188 1.3575 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8993 0.7581 -1.3696 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5948 -2.3196 2.4607 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1021 0.6476 -0.2575 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4558 -0.8886 1.6581 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 2 0 0 0 0
2 20 1 0 0 0 0
2 24 1 0 0 0 0
3 19 2 0 0 0 0
4 20 2 0 0 0 0
5 23 1 0 0 0 0
5 25 1 0 0 0 0
6 23 2 0 0 0 0
7 14 1 0 0 0 0
7 15 1 0 0 0 0
7 40 1 0 0 0 0
8 13 1 0 0 0 0
8 19 1 0 0 0 0
8 42 1 0 0 0 0
9 16 1 0 0 0 0
9 23 1 0 0 0 0
9 46 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 32 1 0 0 0 0
11 13 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 14 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 20 1 0 0 0 0
13 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
16 17 1 0 0 0 0
16 19 1 0 0 0 0
16 41 1 0 0 0 0
17 18 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 21 1 0 0 0 0
18 22 1 0 0 0 0
18 45 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
22 50 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
24 53 1 0 0 0 0
24 54 1 0 0 0 0
24 55 1 0 0 0 0
25 26 1 0 0 0 0
25 56 1 0 0 0 0
25 57 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
27 58 1 0 0 0 0
28 30 2 0 0 0 0
28 59 1 0 0 0 0
29 31 2 0 0 0 0
29 60 1 0 0 0 0
30 31 1 0 0 0 0
30 61 1 0 0 0 0
31 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-(2-oxopyrrolidin-3-yl)propanoate
4.2 InChl
InChI=1S/C22H31N3O6/c1-14(2)11-17(25-22(29)31-13-15-7-5-4-6-8-15)20(27)24-18(21(28)30-3)12-16-9-10-23-19(16)26/h4-8,14,16-18H,9-13H2,1-3H3,(H,23,26)(H,24,27)(H,25,29)/t16?,17-,18-/m0/s1
4.3 InChlKey
KKXFXNFPETWBPO-FQECFTEESA-N
4.4 Canonical SMILES
CC(C)CC(C(=O)NC(CC1CCNC1=O)C(=O)OC)NC(=O)OCC2=CC=CC=C2
4.5 lsomeric SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CC1CCNC1=O)C(=O)OC)NC(=O)OCC2=CC=CC=C2
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
