3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 45 0 1 0 0 0 0 0999 V2000
0.5015 -4.3755 0.5518 S 0 0 0 0 0 0 0 0 0 0 0 0
0.7924 2.9065 0.4409 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.7448 -1.1277 -0.5934 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7161 0.9164 -0.5105 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9875 -0.1775 -0.8592 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7278 3.3821 1.4425 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6132 2.7593 0.7711 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6521 1.7163 0.2402 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4968 -1.0271 -0.1871 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3550 1.4085 -0.2667 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9233 3.9364 -0.9300 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2170 -0.4106 0.1775 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7317 -1.6030 0.3792 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2127 -2.7305 0.7894 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4266 -2.4842 -0.0978 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3244 0.5496 -0.8752 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6581 -0.3087 -0.4356 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7638 1.0316 -0.2548 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9914 -0.4741 -0.8578 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3482 -0.6223 -0.8889 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6652 -0.1825 0.4418 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6175 -1.4252 0.3403 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9901 1.0474 0.8555 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0067 -2.7048 0.3265 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3866 0.0982 1.1344 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4937 -1.4006 1.1382 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2288 -1.8716 -0.5606 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4887 -2.6119 1.8442 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2969 -2.8595 -1.1197 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3447 -2.9039 0.3243 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4579 1.1885 -1.2958 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7195 0.0181 -1.7488 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5215 -4.2257 1.4097 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2563 3.7855 -1.6968 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8701 4.1802 -1.2460 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8576 0.4150 -1.4851 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6079 -1.1743 -1.4316 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4664 -1.2260 -1.7953 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0507 0.2146 -0.9723 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9034 -1.0275 1.0823 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4976 -0.9313 1.3009 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4800 1.1940 1.8119 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7740 1.9232 0.2537 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1906 -3.2329 1.2557 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1464 -3.2457 -0.6029 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 33 1 0 0 0 0
2 6 2 0 0 0 0
2 7 2 0 0 0 0
2 10 1 0 0 0 0
2 11 1 0 0 0 0
3 17 1 0 0 0 0
3 19 1 0 0 0 0
4 17 2 0 0 0 0
5 18 1 0 0 0 0
5 20 1 0 0 0 0
8 18 2 0 0 0 0
9 12 1 0 0 0 0
9 15 1 0 0 0 0
9 17 1 0 0 0 0
10 16 1 0 0 0 0
10 18 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 13 1 0 0 0 0
12 16 1 0 0 0 0
12 25 1 0 0 0 0
13 14 1 0 0 0 0
13 26 1 0 0 0 0
13 27 1 0 0 0 0
14 15 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 31 1 0 0 0 0
16 32 1 0 0 0 0
19 21 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
20 22 1 0 0 0 0
20 38 1 0 0 0 0
20 39 1 0 0 0 0
21 23 2 0 0 0 0
21 40 1 0 0 0 0
22 24 2 0 0 0 0
22 41 1 0 0 0 0
23 42 1 0 0 0 0
23 43 1 0 0 0 0
24 44 1 0 0 0 0
24 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
prop-2-enyl (2S,4S)-2-[[prop-2-enoxycarbonyl(sulfamoyl)amino]methyl]-4-sulfanylpyrrolidine-1-carboxylate
4.2 InChl
InChI=1S/C13H21N3O6S2/c1-3-5-21-12(17)15-9-11(23)7-10(15)8-16(24(14,19)20)13(18)22-6-4-2/h3-4,10-11,23H,1-2,5-9H2,(H2,14,19,20)/t10-,11-/m0/s1
4.3 InChlKey
CJBOETITIUHVQM-QWRGUYRKSA-N
4.4 Canonical SMILES
C=CCOC(=O)N1CC(CC1CN(C(=O)OCC=C)S(=O)(=O)N)S
4.5 lsomeric SMILES
C=CCOC(=O)N1C[C@H](C[C@H]1CN(C(=O)OCC=C)S(=O)(=O)N)S
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
