3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
67 68 0 1 0 0 0 0 0999 V2000
7.8957 -0.1904 -0.4791 S 0 0 0 0 0 0 0 0 0 0 0 0
0.0334 -0.1790 1.7611 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8696 3.7706 1.5903 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9244 -1.1075 -0.4568 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2834 -3.3810 -0.6400 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3336 3.4166 -0.3545 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9798 2.7327 -2.0467 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8821 -0.7260 -0.2004 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4808 2.1278 0.6422 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4417 1.1633 -0.5728 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4151 -1.4195 -0.1714 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7090 -4.3182 1.3770 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1697 1.1242 0.1073 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6410 0.9649 -0.2460 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0290 0.8817 -0.8851 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9326 2.4199 0.8799 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5793 2.3961 1.5780 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3212 -0.2538 0.5694 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6927 2.8833 0.7512 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7903 2.5809 -0.2389 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1785 -2.7315 0.3860 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2176 0.0367 -0.7993 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9395 -3.4801 -0.3485 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9789 3.4839 0.0205 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5122 0.3447 -1.5141 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4864 -3.5028 0.2873 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2577 -2.7461 -0.3088 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1227 3.1602 -0.9085 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5779 -1.8336 -1.3140 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1557 -2.9797 0.7328 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7958 -1.1548 -1.2778 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3736 -2.3010 0.7691 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6938 -1.3886 -0.2363 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9451 1.2184 0.6537 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7525 -1.0125 0.8932 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1976 0.2890 0.8190 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0939 1.0016 -1.0553 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0836 1.6597 -1.6608 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1954 -0.0620 -1.4158 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7278 2.5706 1.6199 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9746 3.2766 0.1942 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5681 1.6299 2.3599 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4214 3.3562 2.0808 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7485 2.0565 -0.9472 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6347 -1.3712 -1.1614 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0924 1.5326 -0.1386 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4112 2.7455 -1.2536 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0930 -2.6185 1.4428 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0658 -4.4826 0.0817 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6568 -3.6526 -1.3964 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3303 3.3495 1.0512 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7211 4.5399 -0.1176 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6122 1.4021 -1.7748 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5218 -0.2283 -2.4468 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8885 -1.6425 -2.1321 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9150 -3.6869 1.5223 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0438 -4.4065 2.1384 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5532 -4.8768 1.4446 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0391 -0.4443 -2.0630 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0236 -2.5296 1.6067 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0139 1.2907 1.2213 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1153 2.1472 0.1030 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7683 1.0803 1.3600 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0689 3.2109 -0.9704 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6491 -0.3979 0.7620 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3046 -0.7238 1.8501 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0778 -2.0583 0.8855 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
1 34 1 0 0 0 0
2 18 2 0 0 0 0
3 19 2 0 0 0 0
4 22 2 0 0 0 0
5 26 2 0 0 0 0
6 28 1 0 0 0 0
6 64 1 0 0 0 0
7 28 2 0 0 0 0
8 33 1 0 0 0 0
8 35 1 0 0 0 0
9 14 1 0 0 0 0
9 17 1 0 0 0 0
9 19 1 0 0 0 0
10 13 1 0 0 0 0
10 22 1 0 0 0 0
10 44 1 0 0 0 0
11 18 1 0 0 0 0
11 21 1 0 0 0 0
11 45 1 0 0 0 0
12 26 1 0 0 0 0
12 57 1 0 0 0 0
12 58 1 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
13 36 1 0 0 0 0
14 15 1 0 0 0 0
14 18 1 0 0 0 0
14 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 17 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
19 20 1 0 0 0 0
20 24 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
21 23 1 0 0 0 0
21 26 1 0 0 0 0
21 48 1 0 0 0 0
22 25 1 0 0 0 0
23 27 1 0 0 0 0
23 49 1 0 0 0 0
23 50 1 0 0 0 0
24 28 1 0 0 0 0
24 51 1 0 0 0 0
24 52 1 0 0 0 0
25 53 1 0 0 0 0
25 54 1 0 0 0 0
27 29 2 0 0 0 0
27 30 1 0 0 0 0
29 31 1 0 0 0 0
29 55 1 0 0 0 0
30 32 2 0 0 0 0
30 56 1 0 0 0 0
31 33 2 0 0 0 0
31 59 1 0 0 0 0
32 33 1 0 0 0 0
32 60 1 0 0 0 0
34 61 1 0 0 0 0
34 62 1 0 0 0 0
34 63 1 0 0 0 0
35 65 1 0 0 0 0
35 66 1 0 0 0 0
35 67 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[(2S,4S)-2-[[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamoyl]-4-[(2-methylsulfanylacetyl)amino]piperidin-1-yl]-4-oxobutanoic acid
4.2 InChl
InChI=1S/C23H32N4O7S/c1-34-16-5-3-14(4-6-16)11-17(22(24)32)26-23(33)18-12-15(25-19(28)13-35-2)9-10-27(18)20(29)7-8-21(30)31/h3-6,15,17-18H,7-13H2,1-2H3,(H2,24,32)(H,25,28)(H,26,33)(H,30,31)/t15-,17-,18-/m0/s1
4.3 InChlKey
HBHCRDVSXOVLGJ-SZMVWBNQSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)C[C@@H](C(=O)N)NC(=O)[C@@H]2C[C@H](CCN2C(=O)CCC(=O)O)NC(=O)CSC
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
