3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 62 0 1 0 0 0 0 0999 V2000
-6.3729 0.4067 -0.8323 S 0 0 0 0 0 0 0 0 0 0 0 0
6.2420 2.0255 -0.1987 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4893 -1.0681 1.2306 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7604 1.5219 -1.2920 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2862 0.1387 0.4113 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5794 -3.0233 1.5396 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8193 2.7126 0.4731 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.3829 -1.8653 0.4006 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8179 1.4476 0.8468 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0482 2.3397 0.7707 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8704 1.7217 -0.3603 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6007 0.2291 -0.2190 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4815 -3.1340 -0.7356 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2967 -2.3076 0.2997 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5993 -1.0310 0.6969 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7533 1.8782 -0.1167 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2088 -4.4155 -1.1886 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1889 -2.2709 -1.9816 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1269 -3.5399 -0.1151 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2963 3.2840 -0.2462 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5093 2.4005 -0.1954 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0764 2.0648 1.0339 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0691 1.9157 -1.3775 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2034 1.2444 1.0813 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1961 1.0952 -1.3302 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7634 0.7597 -0.1007 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9286 -0.0890 -0.0515 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1241 -1.3160 0.5471 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1219 -2.0813 1.3185 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1249 -1.0442 -0.3087 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4146 1.3775 1.8628 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8193 3.3932 0.5791 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6116 2.2949 1.7115 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5314 2.0861 -1.3368 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5930 -0.2647 -1.1954 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3415 -0.2601 0.4235 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2693 -2.1213 -0.1575 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1991 -4.1789 -1.5931 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6467 -4.9372 -1.9716 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3422 -5.1197 -0.3607 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1196 -1.9317 -2.4494 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5887 -1.3868 -1.7435 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6319 -2.8430 -2.7328 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6214 -4.2697 -0.7608 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2392 -4.0167 0.8639 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4276 -2.7044 -0.0221 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3309 2.9937 -0.2177 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2003 -2.4651 2.1251 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0855 -3.8842 1.3386 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9097 2.9433 1.4583 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0125 3.4736 -1.2805 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5276 4.2525 0.2111 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6539 2.4399 1.9624 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6361 2.1663 -2.3423 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6346 0.9997 2.0490 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6085 0.7212 -2.2643 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9816 -1.6399 2.3100 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4423 -3.1193 1.4553 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1556 -2.0993 0.8042 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1549 -1.2652 -0.5529 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 1 0 0 0 0
1 30 1 0 0 0 0
2 11 1 0 0 0 0
2 47 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 14 1 0 0 0 0
6 48 1 0 0 0 0
6 49 1 0 0 0 0
7 16 1 0 0 0 0
7 20 1 0 0 0 0
7 50 1 0 0 0 0
8 28 1 0 0 0 0
8 30 2 0 0 0 0
9 10 1 0 0 0 0
9 16 1 0 0 0 0
9 31 1 0 0 0 0
10 11 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 12 1 0 0 0 0
11 34 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 14 1 0 0 0 0
13 17 1 0 0 0 0
13 18 1 0 0 0 0
13 19 1 0 0 0 0
14 15 1 0 0 0 0
14 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
20 21 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
22 24 1 0 0 0 0
22 53 1 0 0 0 0
23 25 2 0 0 0 0
23 54 1 0 0 0 0
24 26 2 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
26 27 1 0 0 0 0
27 28 2 0 0 0 0
28 29 1 0 0 0 0
29 57 1 0 0 0 0
29 58 1 0 0 0 0
29 59 1 0 0 0 0
30 60 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-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
4.2 InChl
InChI=1S/C22H30N4O3S/c1-13-18(30-12-25-13)15-7-5-14(6-8-15)10-24-20(28)17-9-16(27)11-26(17)21(29)19(23)22(2,3)4/h5-8,12,16-17,19,27H,9-11,23H2,1-4H3,(H,24,28)/t16-,17+,19-/m1/s1
4.3 InChlKey
ZLOXMSNKPDWMEF-ZIFCJYIRSA-N
4.4 Canonical SMILES
CC1=C(SC=N1)C2=CC=C(C=C2)CNC(=O)C3CC(CN3C(=O)C(C(C)(C)C)N)O
4.5 lsomeric SMILES
CC1=C(SC=N1)C2=CC=C(C=C2)CNC(=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
