3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 57 0 1 0 0 0 0 0999 V2000
0.5163 1.1236 0.8834 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.5177 1.1197 -0.8917 S 0 0 0 0 0 0 0 0 0 0 0 0
3.5919 0.6010 1.6905 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5940 0.6063 -1.6886 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3662 -2.0680 1.7750 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3614 -2.0697 -1.7766 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8370 -0.3142 0.3972 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8361 -0.3197 -0.3952 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2164 -0.2718 -0.3600 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2151 -0.2719 0.3607 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7586 -1.5242 0.1503 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7545 -1.5247 -0.1516 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8929 -2.4170 -1.0779 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8856 -2.4203 1.0749 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1207 -1.4243 -2.2152 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1154 -1.4302 2.2142 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2579 -0.2355 -1.8197 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2560 -0.2385 1.8205 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6066 0.6647 0.4601 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6082 0.6676 -0.4581 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9449 1.8181 -0.2508 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9491 1.8215 0.2547 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0922 -1.2123 0.7601 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0891 -1.2153 -0.7602 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7822 2.3775 0.5704 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7914 2.3799 -0.5695 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0042 2.8915 -0.4852 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0142 2.8863 0.4883 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0855 -1.9329 0.9114 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0807 -1.9303 -0.9138 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7000 -3.1519 -1.0021 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9524 -2.9545 -1.2500 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6909 -3.1572 0.9982 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9436 -2.9556 1.2455 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8529 -1.8308 -3.1945 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1763 -1.1298 -2.2476 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8460 -1.8379 3.1925 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1718 -1.1386 2.2477 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2354 -0.3662 -2.1909 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6591 0.7067 -2.1958 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2329 -0.3672 2.1908 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6594 0.7019 2.1989 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5548 1.5057 -1.2237 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5569 1.5091 1.2267 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3341 3.2484 0.0791 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1375 2.7260 1.5474 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3389 3.2495 -0.0798 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1477 2.7285 -1.5461 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5882 3.7215 -1.0662 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8788 2.5133 -1.0212 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3676 3.2990 0.4657 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6033 3.7197 1.0681 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8865 2.5042 1.0251 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3808 3.2914 -0.4625 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2367 -1.8811 2.1868 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2326 -1.8843 -2.1876 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 25 1 0 0 0 0
2 26 1 0 0 0 0
3 19 2 0 0 0 0
4 20 2 0 0 0 0
5 23 1 0 0 0 0
5 55 1 0 0 0 0
6 24 1 0 0 0 0
6 56 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 17 1 0 0 0 0
9 19 1 0 0 0 0
10 12 1 0 0 0 0
10 18 1 0 0 0 0
10 20 1 0 0 0 0
11 13 1 0 0 0 0
11 23 1 0 0 0 0
11 29 1 0 0 0 0
12 14 1 0 0 0 0
12 24 1 0 0 0 0
12 30 1 0 0 0 0
13 15 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 16 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 17 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 18 1 0 0 0 0
16 37 1 0 0 0 0
16 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
19 21 1 0 0 0 0
20 22 1 0 0 0 0
21 25 1 0 0 0 0
21 27 1 0 0 0 0
21 43 1 0 0 0 0
22 26 1 0 0 0 0
22 28 1 0 0 0 0
22 44 1 0 0 0 0
25 45 1 0 0 0 0
25 46 1 0 0 0 0
26 47 1 0 0 0 0
26 48 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
27 51 1 0 0 0 0
28 52 1 0 0 0 0
28 53 1 0 0 0 0
28 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-1-[(2S)-3-[[(2S)-3-[(2S)-2-carboxypyrrolidin-1-yl]-2-methyl-3-oxopropyl]disulfanyl]-2-methylpropanoyl]pyrrolidine-2-carboxylic acid
4.2 InChl
InChI=1S/C18H28N2O6S2/c1-11(15(21)19-7-3-5-13(19)17(23)24)9-27-28-10-12(2)16(22)20-8-4-6-14(20)18(25)26/h11-14H,3-10H2,1-2H3,(H,23,24)(H,25,26)/t11-,12-,13+,14+/m1/s1
4.3 InChlKey
ZWKRXBCJAUKDCI-MQYQWHSLSA-N
4.4 Canonical SMILES
CC(CSSCC(C)C(=O)N1CCCC1C(=O)O)C(=O)N2CCCC2C(=O)O
4.5 lsomeric SMILES
C[C@H](CSSC[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O)C(=O)N2CCC[C@H]2C(=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
