3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 50 0 1 0 0 0 0 0999 V2000
-2.9879 -0.9250 0.2696 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.4099 -3.1852 1.7269 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2540 -1.2126 -0.3771 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8546 -1.0648 1.7070 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9439 2.8801 0.0258 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7540 -1.8153 -0.4768 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7128 0.6784 -0.6133 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8295 0.7871 0.6809 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7834 1.6791 0.2779 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0381 2.6057 -1.3331 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3365 -1.5929 -0.0741 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9694 -1.0279 -1.1045 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4394 -1.1000 -1.3040 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2302 -2.8995 0.4842 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4719 -2.3769 -0.5456 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7351 -2.7964 0.7210 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5119 0.1702 -0.3283 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5361 0.7363 -0.1313 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6603 1.7369 1.0430 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7449 0.3596 -1.5538 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2426 1.7592 0.7312 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3931 1.3195 -1.4022 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4364 2.7177 2.1013 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1899 1.8775 2.1944 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5846 0.6891 -2.7192 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2996 -0.8337 0.7155 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3845 -0.9353 -2.1192 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0758 -0.1131 -1.6073 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2373 -1.7741 -2.1483 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0143 -3.7306 -0.1988 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5472 -2.3331 -0.3375 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3331 -3.1532 -1.3094 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1176 -3.7641 1.0682 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9402 -2.0910 1.5363 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9031 -2.1903 -1.4217 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0431 -4.0220 2.0596 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4094 0.6601 -2.5490 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9380 -0.7145 -1.5238 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6558 0.9021 -1.2882 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1581 2.5829 2.9127 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4313 2.6172 2.5231 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5386 3.7367 1.7155 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4140 1.2242 2.6055 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1502 1.6016 2.6407 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9609 2.9022 2.5045 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6305 0.3929 -2.8506 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3300 1.3730 -3.5362 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9633 -0.2022 -2.8344 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 6 1 0 0 0 0
1 18 1 0 0 0 0
2 14 1 0 0 0 0
2 36 1 0 0 0 0
5 10 1 0 0 0 0
5 21 1 0 0 0 0
6 11 1 0 0 0 0
6 35 1 0 0 0 0
7 9 1 0 0 0 0
7 17 1 0 0 0 0
7 20 1 0 0 0 0
8 17 2 0 0 0 0
8 19 1 0 0 0 0
9 19 2 0 0 0 0
10 22 2 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
11 26 1 0 0 0 0
12 13 1 0 0 0 0
12 15 1 0 0 0 0
12 17 1 0 0 0 0
12 27 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
14 16 1 0 0 0 0
14 30 1 0 0 0 0
15 16 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 2 0 0 0 0
18 22 1 0 0 0 0
19 23 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
20 39 1 0 0 0 0
21 24 1 0 0 0 0
22 25 1 0 0 0 0
23 40 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
24 43 1 0 0 0 0
24 44 1 0 0 0 0
24 45 1 0 0 0 0
25 46 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(1R,2R,5S)-5-(2,5-dimethyl-1,2,4-triazol-3-yl)-2-hydroxycyclohexyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
4.2 InChl
InChI=1S/C15H23N5O4S/c1-8-14(9(2)24-18-8)25(22,23)19-12-7-11(5-6-13(12)21)15-16-10(3)17-20(15)4/h11-13,19,21H,5-7H2,1-4H3/t11-,12+,13+/m0/s1
4.3 InChlKey
NZDZBHYWDMRDTL-YNEHKIRRSA-N
4.4 Canonical SMILES
CC1=C(C(=NO1)C)S(=O)(=O)N[C@@H]2C[C@H](CC[C@H]2O)C3=NC(=NN3C)C
4.5 lsomeric SMILES
-
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
