3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 41 0 1 0 0 0 0 0999 V2000
-1.4595 0.8627 -1.1984 S 0 0 0 0 0 0 0 0 0 0 0 0
5.4174 0.7173 1.7596 S 0 0 0 0 0 0 0 0 0 0 0 0
3.4780 -1.2845 0.1509 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4241 -2.8697 0.5207 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8076 -2.0653 -1.2205 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6191 0.0940 0.2143 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7371 -0.8581 0.8727 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5077 1.1599 0.3307 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5027 -0.0561 1.2639 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9716 1.3935 0.0402 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9619 -0.1764 -0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7928 0.9897 -0.4776 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4008 -1.9721 -0.0720 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2497 0.8279 -0.0498 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6754 1.0526 -1.9959 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0962 0.5822 -0.5368 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7222 1.5787 0.2074 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7381 -0.6314 -0.7688 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9995 1.3598 0.7237 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0155 -0.8500 -0.2527 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6460 0.1456 0.4936 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2524 -1.2876 1.7393 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9339 2.0395 0.8231 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4304 -0.6339 1.2799 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3532 0.3124 2.2883 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1743 1.8313 -0.9391 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3899 2.0599 0.8044 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4245 1.9302 -0.0562 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6972 -0.0733 -0.4834 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8415 1.6836 -0.3919 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6394 1.1039 -2.3411 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2020 1.9304 -2.3856 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1193 0.1647 -2.4616 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6592 -3.6059 -0.0835 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2427 2.5365 0.3911 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2608 -1.4189 -1.3466 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8968 1.9217 2.0368 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4916 2.1357 1.3028 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5190 -1.7956 -0.4313 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6407 -0.0246 0.8951 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 16 1 0 0 0 0
2 14 1 0 0 0 0
2 37 1 0 0 0 0
3 11 2 0 0 0 0
4 13 1 0 0 0 0
4 34 1 0 0 0 0
5 13 2 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
7 22 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 23 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 12 1 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
12 28 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
17 19 1 0 0 0 0
17 35 1 0 0 0 0
18 20 2 0 0 0 0
18 36 1 0 0 0 0
19 21 2 0 0 0 0
19 38 1 0 0 0 0
20 21 1 0 0 0 0
20 39 1 0 0 0 0
21 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,4S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]-4-phenylsulfanylpyrrolidine-2-carboxylic acid
4.2 InChl
InChI=1S/C15H19NO3S2/c1-10(9-20)14(17)16-8-12(7-13(16)15(18)19)21-11-5-3-2-4-6-11/h2-6,10,12-13,20H,7-9H2,1H3,(H,18,19)/t10-,12+,13+/m1/s1
4.3 InChlKey
UQWLOWFDKAFKAP-WXHSDQCUSA-N
4.4 Canonical SMILES
CC(CS)C(=O)N1CC(CC1C(=O)O)SC2=CC=CC=C2
4.5 lsomeric SMILES
C[C@H](CS)C(=O)N1C[C@H](C[C@H]1C(=O)O)SC2=CC=CC=C2
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
