3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 55 0 1 0 0 0 0 0999 V2000
-0.4661 2.9353 1.2739 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.4489 -2.7616 0.1725 S 0 0 0 0 0 0 0 0 0 0 0 0
3.9331 0.6819 0.0658 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8068 0.9017 -0.6959 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7212 -0.9705 -0.9588 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1780 -3.2859 -0.2904 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6844 -3.4385 -0.1763 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9773 -0.9968 -0.1839 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7536 0.3552 0.6762 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6069 -1.0698 -0.2451 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3680 -2.6266 1.8849 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4963 -0.3819 0.7990 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2028 0.2499 2.0106 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4324 1.6330 2.1826 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8452 1.4442 1.6447 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3496 -0.3360 -0.4705 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7971 -0.0542 -0.1434 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0673 0.3266 -0.7330 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9086 -0.4234 -0.3630 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0427 1.6123 -0.8304 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4392 -1.1245 -0.4317 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2106 1.2644 -0.3516 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6982 0.4998 -2.2057 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8624 0.9567 -1.9408 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7858 1.5519 0.5034 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7058 3.0570 -1.1930 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7903 -1.4080 1.0353 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2952 0.2745 1.9659 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0568 -0.3435 2.8983 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4472 1.9378 3.2336 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5142 1.0983 2.4422 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2950 2.3335 1.1912 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1739 -0.7997 -1.3143 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5177 0.6978 -0.7818 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3304 3.9521 1.6350 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4470 -1.3457 -0.8033 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7860 -1.8685 -0.8940 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4309 -1.3147 0.6479 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4443 1.1775 0.7157 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9284 2.3097 -0.5223 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1200 1.0534 -0.9236 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0828 -0.3030 -2.6193 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1567 1.4392 -2.3671 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6026 0.5238 -2.8255 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0069 -3.4542 2.3782 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2209 -2.2770 2.3421 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2377 0.7485 -2.8173 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3437 0.0170 -1.6590 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6755 1.6203 -2.2586 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5737 2.3139 0.5359 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1044 1.7387 1.3416 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2895 0.6026 0.7020 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6078 3.6585 -1.3466 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1106 3.5299 -0.4053 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1019 3.0976 -2.1068 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 35 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 18 1 0 0 0 0
4 19 1 0 0 0 0
4 20 1 0 0 0 0
5 17 2 0 0 0 0
8 19 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 19 1 0 0 0 0
11 45 1 0 0 0 0
11 46 1 0 0 0 0
12 13 1 0 0 0 0
12 16 1 0 0 0 0
12 27 1 0 0 0 0
13 14 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
14 15 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
16 33 1 0 0 0 0
16 34 1 0 0 0 0
18 21 1 0 0 0 0
18 22 1 0 0 0 0
18 23 1 0 0 0 0
20 24 1 0 0 0 0
20 25 1 0 0 0 0
20 26 1 0 0 0 0
21 36 1 0 0 0 0
21 37 1 0 0 0 0
21 38 1 0 0 0 0
22 39 1 0 0 0 0
22 40 1 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
23 44 1 0 0 0 0
24 47 1 0 0 0 0
24 48 1 0 0 0 0
24 49 1 0 0 0 0
25 50 1 0 0 0 0
25 51 1 0 0 0 0
25 52 1 0 0 0 0
26 53 1 0 0 0 0
26 54 1 0 0 0 0
26 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl (2S,4S)-2-[[(2-methylpropan-2-yl)oxycarbonyl-sulfamoylamino]methyl]-4-sulfanylpyrrolidine-1-carboxylate
4.2 InChl
InChI=1S/C15H29N3O6S2/c1-14(2,3)23-12(19)17-9-11(25)7-10(17)8-18(26(16,21)22)13(20)24-15(4,5)6/h10-11,25H,7-9H2,1-6H3,(H2,16,21,22)/t10-,11-/m0/s1
4.3 InChlKey
JQXFEQZHDMPMJE-QWRGUYRKSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)N1CC(CC1CN(C(=O)OC(C)(C)C)S(=O)(=O)N)S
4.5 lsomeric SMILES
CC(C)(C)OC(=O)N1C[C@H](C[C@H]1CN(C(=O)OC(C)(C)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
