3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
65 67 0 1 0 0 0 0 0999 V2000
-6.9418 -0.1494 -0.5617 S 0 0 0 0 0 0 0 0 0 0 0 0
5.3500 3.1724 -0.3721 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1794 -0.7472 0.8296 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9089 2.1849 -1.2858 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8001 -1.8123 0.5648 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7304 0.8106 0.1056 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5369 -2.3305 0.7497 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0506 2.9655 0.6864 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.5525 -2.5501 0.3143 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1231 1.9631 0.7574 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2122 3.0256 0.7502 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0239 2.6992 -0.5035 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9699 1.1784 -0.5738 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0634 -1.5679 -0.3730 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2958 -2.4002 -1.4275 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2312 -0.4747 0.2486 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9412 2.3668 -0.0716 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2189 -3.4902 -2.0089 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7587 -1.5389 -2.5866 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1015 -3.1024 -0.7479 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8723 -2.3889 1.1262 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2837 3.4651 0.1223 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3588 2.4172 0.1049 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0892 -3.2383 2.3499 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7821 1.8327 1.2985 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9343 2.0284 -1.1048 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7810 0.8594 1.2826 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9333 1.0550 -1.1207 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3568 0.4706 0.0730 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3895 -0.5361 0.0567 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3721 -1.8506 0.4737 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2209 -2.5640 1.0662 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4495 -1.7532 -0.2225 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8098 1.6924 1.7716 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8293 4.0512 0.7319 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8451 2.9303 1.6418 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5670 3.1450 -1.3943 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9551 0.8322 -1.6120 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8164 0.7181 -0.0535 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9404 -1.1712 -0.8844 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5590 -4.1891 -1.2369 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7036 -4.0785 -2.7769 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1059 -3.0454 -2.4739 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5766 -1.0152 -3.0936 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2426 -2.1541 -3.3322 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0470 -0.7847 -2.2341 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3834 -3.6727 0.1417 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6536 -3.8260 -1.4419 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2909 -2.4164 -0.4886 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8527 -2.7857 1.3470 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3055 4.1361 -0.2500 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0810 3.0653 1.6888 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0813 3.8417 -0.8868 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6091 4.3156 0.7318 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7577 -2.6897 3.2356 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5281 -4.1738 2.2694 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1519 -3.4764 2.4485 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3462 2.1300 2.2487 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6123 2.4727 -2.0428 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1019 0.4206 2.2243 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3597 0.7610 -2.0769 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0680 -2.2514 2.1037 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3869 -3.6463 1.0626 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3022 -2.3693 0.5036 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4554 -2.0842 -0.4413 H 0 0 0 0 0 0 0 0 0 0 0 0
1 30 1 0 0 0 0
1 33 1 0 0 0 0
2 12 1 0 0 0 0
2 51 1 0 0 0 0
3 16 2 0 0 0 0
4 17 2 0 0 0 0
5 21 2 0 0 0 0
6 10 1 0 0 0 0
6 13 1 0 0 0 0
6 16 1 0 0 0 0
7 14 1 0 0 0 0
7 21 1 0 0 0 0
7 50 1 0 0 0 0
8 17 1 0 0 0 0
8 22 1 0 0 0 0
8 52 1 0 0 0 0
9 31 1 0 0 0 0
9 33 2 0 0 0 0
10 11 1 0 0 0 0
10 17 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
11 36 1 0 0 0 0
12 13 1 0 0 0 0
12 37 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 40 1 0 0 0 0
15 18 1 0 0 0 0
15 19 1 0 0 0 0
15 20 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 47 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
21 24 1 0 0 0 0
22 23 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
23 25 2 0 0 0 0
23 26 1 0 0 0 0
24 55 1 0 0 0 0
24 56 1 0 0 0 0
24 57 1 0 0 0 0
25 27 1 0 0 0 0
25 58 1 0 0 0 0
26 28 2 0 0 0 0
26 59 1 0 0 0 0
27 29 2 0 0 0 0
27 60 1 0 0 0 0
28 29 1 0 0 0 0
28 61 1 0 0 0 0
29 30 1 0 0 0 0
30 31 2 0 0 0 0
31 32 1 0 0 0 0
32 62 1 0 0 0 0
32 63 1 0 0 0 0
32 64 1 0 0 0 0
33 65 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
4.2 InChl
InChI=1S/C24H32N4O4S/c1-14-20(33-13-26-14)17-8-6-16(7-9-17)11-25-22(31)19-10-18(30)12-28(19)23(32)21(24(3,4)5)27-15(2)29/h6-9,13,18-19,21,30H,10-12H2,1-5H3,(H,25,31)(H,27,29)/t18-,19+,21-/m1/s1
4.3 InChlKey
GFVIEZBZIUKYOG-SVFBPWRDSA-N
4.4 Canonical SMILES
CC1=C(SC=N1)C2=CC=C(C=C2)CNC(=O)C3CC(CN3C(=O)C(C(C)(C)C)NC(=O)C)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)NC(=O)C)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
