3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 49 0 1 0 0 0 0 0999 V2000
0.8975 0.4085 0.2202 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.6839 2.3960 0.1215 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9297 -1.3352 1.6314 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0731 0.6021 -1.2023 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4409 -0.0520 -2.0102 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0054 2.0607 1.5361 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3348 3.2077 -0.3011 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1157 -1.5203 -1.2941 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8674 -0.1502 -0.9850 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0864 -0.2594 0.3708 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7907 -0.0460 -0.0256 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1698 1.2162 0.7600 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7315 -1.2926 0.8555 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7111 1.1923 0.7433 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6166 -2.6054 0.0543 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0121 0.5459 -0.5999 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5059 0.0724 -0.7933 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3859 2.5429 0.9028 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0059 -3.7167 0.9180 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9631 -3.0747 -0.4998 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1978 0.4754 -1.0314 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5823 0.8012 -0.4655 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6162 2.1460 0.2416 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8131 -1.3337 -0.1184 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2384 -2.2812 0.9712 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7829 1.2207 1.7844 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9067 -1.2160 1.5724 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1138 0.5411 1.5231 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7890 -0.6254 -1.8787 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9257 -2.4772 -0.7869 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0619 3.0338 1.8259 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4743 2.4253 0.9452 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1712 3.2092 0.0603 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0074 2.3994 -0.7955 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6416 -3.9528 1.7777 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0209 -3.4196 1.2937 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8737 -4.6345 0.3350 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7197 -3.1945 0.2824 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3767 -2.4464 -1.2852 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8418 -4.0634 -0.9606 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8399 -2.0569 2.2763 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9215 1.2434 -1.7628 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2280 -0.4866 -1.5556 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2814 0.8955 -1.3068 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8840 -0.2165 1.3657 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0269 2.9395 1.9714 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6486 -3.1928 0.5278 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0043 -1.8059 1.5901 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3805 -2.5498 1.5942 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 21 1 0 0 0 0
2 12 1 0 0 0 0
2 34 1 0 0 0 0
3 13 1 0 0 0 0
3 41 1 0 0 0 0
4 16 2 0 0 0 0
5 17 2 0 0 0 0
6 23 1 0 0 0 0
6 46 1 0 0 0 0
7 23 2 0 0 0 0
8 24 2 0 0 0 0
9 11 1 0 0 0 0
9 16 1 0 0 0 0
9 29 1 0 0 0 0
10 22 1 0 0 0 0
10 24 1 0 0 0 0
10 45 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 17 1 0 0 0 0
12 14 1 0 0 0 0
12 26 1 0 0 0 0
13 15 1 0 0 0 0
13 27 1 0 0 0 0
14 16 1 0 0 0 0
14 18 1 0 0 0 0
14 28 1 0 0 0 0
15 19 1 0 0 0 0
15 20 1 0 0 0 0
15 30 1 0 0 0 0
18 31 1 0 0 0 0
18 32 1 0 0 0 0
18 33 1 0 0 0 0
19 35 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
20 38 1 0 0 0 0
20 39 1 0 0 0 0
20 40 1 0 0 0 0
21 22 1 0 0 0 0
21 42 1 0 0 0 0
21 43 1 0 0 0 0
22 23 1 0 0 0 0
22 44 1 0 0 0 0
24 25 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-2-acetamido-3-[(2R,3S,4R)-3-hydroxy-2-[(1S)-1-hydroxy-2-methylpropyl]-4-methyl-5-oxopyrrolidine-2-carbonyl]sulfanylpropanoic acid
4.2 InChl
InChI=1S/C15H24N2O7S/c1-6(2)10(19)15(11(20)7(3)12(21)17-15)14(24)25-5-9(13(22)23)16-8(4)18/h6-7,9-11,19-20H,5H2,1-4H3,(H,16,18)(H,17,21)(H,22,23)/t7-,9+,10+,11+,15-/m1/s1
4.3 InChlKey
DAQAKHDKYAWHCG-RWTHQLGUSA-N
4.4 Canonical SMILES
CC1C(C(NC1=O)(C(C(C)C)O)C(=O)SCC(C(=O)O)NC(=O)C)O
4.5 lsomeric SMILES
C[C@@H]1[C@@H]([C@](NC1=O)([C@H](C(C)C)O)C(=O)SC[C@@H](C(=O)O)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
