3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 43 0 1 0 0 0 0 0999 V2000
-3.9364 -1.8663 1.1633 S 0 0 0 0 0 0 0 0 0 0 0 0
0.0729 4.6264 0.4495 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3911 -1.0171 0.2348 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8973 0.6921 -1.7586 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1045 0.3676 -0.4005 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9935 1.2212 0.0091 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2032 -0.4060 -0.1900 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3533 1.0250 0.5246 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8259 2.4242 0.8925 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0774 3.3278 -0.0893 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2644 2.6285 -0.2631 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1674 0.4313 -0.5848 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9298 0.2020 -0.0798 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0660 -1.0514 -1.1722 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6205 -0.6253 1.1892 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6330 -2.3182 -0.5593 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2861 -2.1330 0.1726 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8116 -2.2561 -1.2569 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4952 -3.3796 0.5633 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4314 -1.8931 1.1554 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2968 0.3781 1.4012 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9102 2.5587 0.8211 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5355 2.6680 1.9225 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6072 3.3921 -1.0464 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6710 2.7376 -1.2734 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0209 2.9817 0.4465 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5154 -1.2594 -2.0956 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8651 -0.3408 -1.4182 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9757 0.3147 1.6201 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7841 -1.0108 1.7767 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8182 4.9808 0.6105 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5448 -2.6511 -1.0615 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8970 -3.1280 -0.5827 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2707 -3.2398 -1.4120 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5808 -1.5274 -1.5245 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9980 -2.1473 -1.9835 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1149 -4.2817 0.5376 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0775 -3.2739 1.5711 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6426 -3.5247 -0.1103 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9679 -2.8292 1.3520 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0545 -1.5158 2.1131 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1913 -1.1891 0.8072 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 16 1 0 0 0 0
2 10 1 0 0 0 0
2 31 1 0 0 0 0
3 13 1 0 0 0 0
3 17 1 0 0 0 0
4 12 2 0 0 0 0
5 13 2 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 13 1 0 0 0 0
7 12 1 0 0 0 0
7 14 1 0 0 0 0
7 15 1 0 0 0 0
8 9 1 0 0 0 0
8 12 1 0 0 0 0
8 21 1 0 0 0 0
9 10 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
10 11 1 0 0 0 0
10 24 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
14 16 1 0 0 0 0
14 27 1 0 0 0 0
14 28 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
17 20 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl (2S,4R)-4-hydroxy-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate
4.2 InChl
InChI=1S/C13H22N2O4S/c1-13(2,3)19-12(18)15-7-9(16)6-10(15)11(17)14-4-5-20-8-14/h9-10,16H,4-8H2,1-3H3/t9-,10+/m1/s1
4.3 InChlKey
CABJFRFFUZMDSS-ZJUUUORDSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)N1CC(CC1C(=O)N2CCSC2)O
4.5 lsomeric SMILES
CC(C)(C)OC(=O)N1C[C@@H](C[C@H]1C(=O)N2CCSC2)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
