3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
63 65 0 1 0 0 0 0 0999 V2000
7.2524 -1.6092 -0.5990 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.1302 4.3531 0.3310 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6565 -1.2302 -1.3277 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9132 0.0531 1.5808 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4745 0.8909 -0.4199 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1432 -0.2681 0.1033 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.2129 -0.1467 -2.0877 N 0 0 0 0 0 0 0 0 0 0 0 0
8.3481 0.7322 -0.6060 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0346 1.0229 -0.5970 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7641 2.5122 -0.4411 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8600 2.9777 0.5177 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0534 2.1099 0.1390 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6801 -0.1271 -0.7293 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2641 -1.2335 0.1950 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1806 -0.2174 -0.8610 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3813 0.2186 0.4862 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9516 -2.6213 -0.4059 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7905 -1.1192 0.3789 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5970 -1.1612 1.5851 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7007 -1.0550 0.9733 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1656 -0.8452 0.6564 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2980 -2.5276 0.9258 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0070 -0.2605 1.6031 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6744 -1.2366 -0.5819 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3571 -0.0674 1.3113 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0247 -1.0433 -0.8737 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8660 -0.4589 0.0729 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2623 -0.2586 -0.2286 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0156 0.8954 -0.2811 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5301 2.2680 -0.0247 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5857 -0.5468 -0.7952 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7474 0.6474 -1.5852 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7640 2.7421 -0.0591 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8690 3.0229 -1.4069 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5697 2.8039 1.5601 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6660 1.8771 1.0153 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6820 2.5895 -0.6197 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0004 0.8249 -0.3044 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8993 -2.9038 -0.3138 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2476 -2.7003 -1.4569 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5083 -3.3984 0.1337 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3250 -1.2774 -0.5636 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1628 -1.8632 1.0925 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0637 -0.1290 0.7597 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5163 -1.3305 1.5372 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0104 -1.9211 2.2585 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7655 -0.1832 2.0492 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3073 4.8393 0.5100 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1807 -0.0859 -0.8426 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8680 0.6621 -2.6041 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2269 -0.0521 -2.0668 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5117 -0.7095 1.9983 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9359 -3.1320 1.5801 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7395 -2.6579 1.2534 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3679 -2.9395 -0.0872 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6260 0.0489 2.5726 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0338 -1.6879 -1.3347 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9979 0.3848 2.0646 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3959 -1.3467 -1.8498 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3872 2.4305 1.0481 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2494 3.0112 -0.3840 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5802 2.4539 -0.5360 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5667 -0.9164 -1.0605 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 11 1 0 0 0 0
2 48 1 0 0 0 0
3 15 2 0 0 0 0
4 16 2 0 0 0 0
5 9 1 0 0 0 0
5 12 1 0 0 0 0
5 15 1 0 0 0 0
6 16 1 0 0 0 0
6 20 1 0 0 0 0
6 49 1 0 0 0 0
7 13 1 0 0 0 0
7 50 1 0 0 0 0
7 51 1 0 0 0 0
8 29 1 0 0 0 0
8 31 2 0 0 0 0
9 10 1 0 0 0 0
9 16 1 0 0 0 0
9 32 1 0 0 0 0
10 11 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 12 1 0 0 0 0
11 35 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 38 1 0 0 0 0
14 17 1 0 0 0 0
14 18 1 0 0 0 0
14 19 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
20 52 1 0 0 0 0
21 23 2 0 0 0 0
21 24 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
22 55 1 0 0 0 0
23 25 1 0 0 0 0
23 56 1 0 0 0 0
24 26 2 0 0 0 0
24 57 1 0 0 0 0
25 27 2 0 0 0 0
25 58 1 0 0 0 0
26 27 1 0 0 0 0
26 59 1 0 0 0 0
27 28 1 0 0 0 0
28 29 2 0 0 0 0
29 30 1 0 0 0 0
30 60 1 0 0 0 0
30 61 1 0 0 0 0
30 62 1 0 0 0 0
31 63 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
4.2 InChl
InChI=1S/C23H32N4O3S/c1-13(15-6-8-16(9-7-15)19-14(2)25-12-31-19)26-21(29)18-10-17(28)11-27(18)22(30)20(24)23(3,4)5/h6-9,12-13,17-18,20,28H,10-11,24H2,1-5H3,(H,26,29)/t13-,17+,18-,20+/m0/s1
4.3 InChlKey
JOSFQWNOUSNZBP-UUZHKXTQSA-N
4.4 Canonical SMILES
CC1=C(SC=N1)C2=CC=C(C=C2)C(C)NC(=O)C3CC(CN3C(=O)C(C(C)(C)C)N)O
4.5 lsomeric SMILES
CC1=C(SC=N1)C2=CC=C(C=C2)[C@H](C)NC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)(C)C)N)O
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
