3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 45 0 1 0 0 0 0 0999 V2000
2.7047 -1.4162 -0.2731 S 0 0 0 0 0 0 0 0 0 0 0 0
1.2741 0.4613 1.7698 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8080 -1.0508 0.5936 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9377 -2.0339 -1.5639 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9277 0.3073 -0.7929 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8430 0.1256 1.2252 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9657 1.3719 -0.5214 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6682 -0.0725 -0.4856 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2238 1.8108 0.1441 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8548 3.1061 -0.2751 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1566 3.0055 1.0494 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7057 -2.6526 0.6874 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0239 -4.0619 0.2819 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7582 -3.4118 -0.1944 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0944 0.6849 0.5801 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3015 3.2588 -0.2881 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9071 0.5594 0.0793 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1147 2.9534 -1.3064 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9800 -0.5279 -0.2968 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6016 0.1473 0.9248 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3885 -1.8871 0.0739 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0128 -0.6777 -1.4117 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3451 3.6893 -1.0370 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7929 3.5200 1.1544 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7488 3.0208 1.9575 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4332 -2.4311 1.7082 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8005 -4.2669 -0.4428 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9348 -4.8309 1.0415 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1740 -3.7459 0.2475 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6705 -3.1653 -1.2444 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1182 1.6662 -1.4817 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7644 3.6720 0.6056 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4180 0.1755 -1.4516 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1848 3.1087 -1.2240 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7265 2.5443 -2.2328 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5732 -0.3045 1.1578 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7642 1.2160 0.7427 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0120 0.0621 1.8411 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1855 -2.6297 0.2000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8241 -1.8983 1.0097 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7145 -2.2483 -0.7117 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8543 -1.3082 -1.1066 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4041 0.3010 -1.7125 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5572 -1.1170 -2.3066 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 2 0 0 0 0
1 4 2 0 0 0 0
1 8 1 0 0 0 0
1 12 1 0 0 0 0
2 15 2 0 0 0 0
5 17 1 0 0 0 0
5 19 1 0 0 0 0
6 17 2 0 0 0 0
7 9 1 0 0 0 0
7 17 1 0 0 0 0
7 31 1 0 0 0 0
8 15 1 0 0 0 0
8 33 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 15 1 0 0 0 0
10 11 1 0 0 0 0
10 16 1 0 0 0 0
10 23 1 0 0 0 0
11 24 1 0 0 0 0
11 25 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 26 1 0 0 0 0
13 14 1 0 0 0 0
13 27 1 0 0 0 0
13 28 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
16 18 2 0 0 0 0
16 32 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
19 22 1 0 0 0 0
20 36 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
22 42 1 0 0 0 0
22 43 1 0 0 0 0
22 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamate
4.2 InChl
InChI=1S/C14H22N2O5S/c1-5-9-8-14(9,15-12(18)21-13(2,3)4)11(17)16-22(19,20)10-6-7-10/h5,9-10H,1,6-8H2,2-4H3,(H,15,18)(H,16,17)/t9-,14-/m1/s1
4.3 InChlKey
MEUACYDRISHUAQ-YMTOWFKASA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)NC1(CC1C=C)C(=O)NS(=O)(=O)C2CC2
4.5 lsomeric SMILES
CC(C)(C)OC(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C2CC2
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
