3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
70 74 0 1 0 0 0 0 0999 V2000
8.9169 -0.7428 -1.0811 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.0494 3.8055 0.4168 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4594 -1.5036 -0.0377 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8243 -0.6739 1.2563 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9591 -2.1244 -0.1493 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4016 0.5133 0.3741 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6571 0.1139 0.5541 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3537 -1.3529 -0.9065 N 0 0 0 0 0 0 0 0 0 0 0 0
9.3617 1.5212 0.0846 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3189 0.3300 -0.5831 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2669 1.7218 -0.7704 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0141 2.4018 0.5753 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3224 1.8212 1.0195 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5412 0.0063 1.4521 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4268 -0.4076 0.5243 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7609 -1.0181 2.5702 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6658 -0.6130 0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3054 1.3974 0.2816 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2462 -0.9414 -0.1458 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9132 -0.5893 3.4854 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4930 -1.2047 3.4110 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3779 1.0138 -0.6797 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3412 -0.3589 -0.9294 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3244 1.8099 -1.2964 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2254 -0.9857 -1.7856 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3747 -2.3176 -0.5668 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2322 1.1999 -2.1686 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1828 -0.1854 -2.4108 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7397 -1.6949 -0.5109 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3392 -1.4387 0.7223 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4084 -1.3730 -1.6919 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6074 -0.8606 0.7744 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6767 -0.7947 -1.6398 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2764 -0.5387 -0.4066 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5877 0.0594 -0.3524 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0153 1.2416 0.2148 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1736 2.2185 0.9374 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9361 0.5441 -0.5812 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7155 -0.0856 -1.5159 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3299 1.7221 -1.0334 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2659 2.2569 -1.5668 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8028 2.1539 1.2948 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3655 1.7123 2.1077 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1657 2.4373 0.6892 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3928 0.9867 1.9061 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0137 -2.0015 2.1571 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5783 2.0788 -0.1684 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7140 1.7982 1.2134 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0572 -1.3146 4.2935 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8565 -0.5242 2.9337 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7173 0.3875 3.9409 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6717 -1.6126 2.8137 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6732 -1.9045 4.2344 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1607 -0.2548 3.8437 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8048 4.0976 0.0553 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1628 -1.2003 -1.8926 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3673 2.8780 -1.1137 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1854 -2.0528 -1.9704 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3531 -3.1064 -1.3273 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1198 -2.7875 0.3902 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9868 1.8029 -2.6670 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8994 -0.6352 -3.0928 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8292 -1.6839 1.6501 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9501 -1.5660 -2.6582 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0600 -0.6737 1.7453 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1740 -0.5434 -2.5737 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9282 1.8482 1.9376 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6943 3.1749 1.0519 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2410 2.4130 0.3982 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9940 0.5450 -0.8053 H 0 0 0 0 0 0 0 0 0 0 0 0
1 35 1 0 0 0 0
1 38 1 0 0 0 0
2 12 1 0 0 0 0
2 55 1 0 0 0 0
3 15 2 0 0 0 0
4 17 2 0 0 0 0
5 19 2 0 0 0 0
6 10 1 0 0 0 0
6 13 1 0 0 0 0
6 15 1 0 0 0 0
7 14 1 0 0 0 0
7 18 1 0 0 0 0
7 19 1 0 0 0 0
8 17 1 0 0 0 0
8 26 1 0 0 0 0
8 56 1 0 0 0 0
9 36 1 0 0 0 0
9 38 2 0 0 0 0
10 11 1 0 0 0 0
10 17 1 0 0 0 0
10 39 1 0 0 0 0
11 12 1 0 0 0 0
11 40 1 0 0 0 0
11 41 1 0 0 0 0
12 13 1 0 0 0 0
12 42 1 0 0 0 0
13 43 1 0 0 0 0
13 44 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 45 1 0 0 0 0
16 20 1 0 0 0 0
16 21 1 0 0 0 0
16 46 1 0 0 0 0
18 22 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
19 23 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
22 23 1 0 0 0 0
22 24 2 0 0 0 0
23 25 2 0 0 0 0
24 27 1 0 0 0 0
24 57 1 0 0 0 0
25 28 1 0 0 0 0
25 58 1 0 0 0 0
26 29 1 0 0 0 0
26 59 1 0 0 0 0
26 60 1 0 0 0 0
27 28 2 0 0 0 0
27 61 1 0 0 0 0
28 62 1 0 0 0 0
29 30 2 0 0 0 0
29 31 1 0 0 0 0
30 32 1 0 0 0 0
30 63 1 0 0 0 0
31 33 2 0 0 0 0
31 64 1 0 0 0 0
32 34 2 0 0 0 0
32 65 1 0 0 0 0
33 34 1 0 0 0 0
33 66 1 0 0 0 0
34 35 1 0 0 0 0
35 36 2 0 0 0 0
36 37 1 0 0 0 0
37 67 1 0 0 0 0
37 68 1 0 0 0 0
37 69 1 0 0 0 0
38 70 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
4.2 InChl
InChI=1S/C29H32N4O4S/c1-17(2)25(33-14-21-6-4-5-7-23(21)28(33)36)29(37)32-15-22(34)12-24(32)27(35)30-13-19-8-10-20(11-9-19)26-18(3)31-16-38-26/h4-11,16-17,22,24-25,34H,12-15H2,1-3H3,(H,30,35)/t22-,24+,25+/m1/s1
4.3 InChlKey
HEDFFPYRFJKXQP-VJTSUQJLSA-N
4.4 Canonical SMILES
CC1=C(SC=N1)C2=CC=C(C=C2)CNC(=O)C3CC(CN3C(=O)C(C(C)C)N4CC5=CC=CC=C5C4=O)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)N4CC5=CC=CC=C5C4=O)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
