3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
76 80 0 1 0 0 0 0 0999 V2000
-3.1296 -1.4505 -0.3986 S 0 0 0 0 0 0 0 0 0 0 0 0
1.6916 0.7645 0.6554 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5797 -0.8965 -1.5512 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3548 0.8987 -0.4889 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9172 -3.8270 0.2530 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5454 0.6894 -1.6532 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2949 0.6564 0.5541 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9000 0.8983 -0.7945 N 0 0 0 0 0 0 0 0 0 0 0 0
7.5245 1.3876 1.9603 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1534 -0.2178 0.6345 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.6007 -2.5964 1.1281 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6478 -1.5071 -0.4195 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6152 0.0159 -0.5313 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9406 -2.0677 -1.0276 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4966 -1.9465 1.0431 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0212 -3.5854 -0.8800 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5798 -3.4645 1.1872 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8619 -4.0188 0.5739 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2375 1.3227 -1.7579 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1996 0.5275 -0.4419 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1082 0.4211 -2.9741 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1105 1.7085 -3.2271 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9610 0.6623 -3.9434 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7826 0.2984 -1.3612 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6307 1.0545 0.4923 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1073 1.6972 1.7887 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8997 3.2057 1.7380 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0629 0.2605 -0.3015 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2223 0.7367 0.2740 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6996 0.0397 2.4800 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6843 -1.4065 0.3265 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4699 2.1340 0.4950 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4096 -2.5993 0.5738 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6114 2.8735 1.3085 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5683 2.7514 -0.1031 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8514 4.2307 1.5239 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8083 4.1085 0.1122 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9499 4.8481 0.9257 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9035 -4.6792 0.6482 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9231 -3.9285 1.1785 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8092 -1.9301 -0.9901 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0873 0.3479 -1.4594 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8168 -1.6305 -0.5364 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0027 -1.8045 -2.0901 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5377 -1.6099 1.4525 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2863 -1.5204 1.6737 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2373 -4.0528 -1.4885 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9818 -3.9428 -1.2678 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5304 -3.7380 2.2473 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7123 -3.9249 0.6983 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8569 -5.1129 0.6344 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7246 -3.6701 1.1550 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1977 2.1929 -1.0936 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5048 -0.5956 -3.0358 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9170 1.1383 -3.1521 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5472 2.7016 -3.3890 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9208 1.7236 -3.5923 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3831 -0.2591 -4.0817 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3051 0.9950 -4.9267 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7799 0.8263 1.4142 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5271 1.3115 2.6368 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9172 1.9126 -0.7224 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4507 3.6592 0.9058 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2284 3.6836 2.6672 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8404 3.4458 1.5934 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9408 2.0432 2.6217 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7687 -0.1675 2.5915 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2354 -0.0776 3.4649 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2935 -0.7176 1.8016 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7534 2.4108 1.7907 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2468 2.1901 -0.7414 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1840 4.8064 2.1585 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6634 4.5895 -0.3537 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1370 5.9047 1.0936 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7266 -5.7318 0.4872 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8610 -4.2711 1.5891 H 0 0 0 0 0 0 0 0 0 0 0 0
1 28 1 0 0 0 0
1 31 1 0 0 0 0
2 20 2 0 0 0 0
3 24 2 0 0 0 0
4 25 2 0 0 0 0
5 33 1 0 0 0 0
5 39 1 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 13 1 0 0 0 0
7 25 1 0 0 0 0
7 60 1 0 0 0 0
8 24 1 0 0 0 0
8 28 1 0 0 0 0
8 62 1 0 0 0 0
9 26 1 0 0 0 0
9 30 1 0 0 0 0
9 66 1 0 0 0 0
10 29 1 0 0 0 0
10 31 2 0 0 0 0
11 33 2 0 0 0 0
11 40 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
12 41 1 0 0 0 0
13 20 1 0 0 0 0
13 42 1 0 0 0 0
14 16 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 17 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
16 18 1 0 0 0 0
16 47 1 0 0 0 0
16 48 1 0 0 0 0
17 18 1 0 0 0 0
17 49 1 0 0 0 0
17 50 1 0 0 0 0
18 51 1 0 0 0 0
18 52 1 0 0 0 0
19 22 1 0 0 0 0
19 24 1 0 0 0 0
19 53 1 0 0 0 0
21 23 1 0 0 0 0
21 54 1 0 0 0 0
21 55 1 0 0 0 0
22 23 1 0 0 0 0
22 56 1 0 0 0 0
22 57 1 0 0 0 0
23 58 1 0 0 0 0
23 59 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
26 61 1 0 0 0 0
27 63 1 0 0 0 0
27 64 1 0 0 0 0
27 65 1 0 0 0 0
28 29 2 0 0 0 0
29 32 1 0 0 0 0
30 67 1 0 0 0 0
30 68 1 0 0 0 0
30 69 1 0 0 0 0
31 33 1 0 0 0 0
32 34 2 0 0 0 0
32 35 1 0 0 0 0
34 36 1 0 0 0 0
34 70 1 0 0 0 0
35 37 2 0 0 0 0
35 71 1 0 0 0 0
36 38 2 0 0 0 0
36 72 1 0 0 0 0
37 38 1 0 0 0 0
37 73 1 0 0 0 0
38 74 1 0 0 0 0
39 40 2 0 0 0 0
39 75 1 0 0 0 0
40 76 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[2-(1,3-oxazol-2-yl)-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide
4.2 InChl
InChI=1S/C29H36N6O4S/c1-18(30-2)24(36)32-23(20-12-7-4-8-13-20)29(38)35-16-9-14-21(35)25(37)34-27-22(19-10-5-3-6-11-19)33-28(40-27)26-31-15-17-39-26/h3,5-6,10-11,15,17-18,20-21,23,30H,4,7-9,12-14,16H2,1-2H3,(H,32,36)(H,34,37)/t18-,21-,23-/m0/s1
4.3 InChlKey
HSHPBORBOJIXSQ-HARLFGEKSA-N
4.4 Canonical SMILES
CC(C(=O)NC(C1CCCCC1)C(=O)N2CCCC2C(=O)NC3=C(N=C(S3)C4=NC=CO4)C5=CC=CC=C5)NC
4.5 lsomeric SMILES
C[C@@H](C(=O)N[C@@H](C1CCCCC1)C(=O)N2CCC[C@H]2C(=O)NC3=C(N=C(S3)C4=NC=CO4)C5=CC=CC=C5)NC
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
