3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 55 0 0 0 0 0 0 0999 V2000
0.8106 2.5493 1.8449 S 0 0 0 0 0 0 0 0 0 0 0 0
4.5602 -3.5500 -0.5457 S 0 0 0 0 0 0 0 0 0 0 0 0
0.9198 3.9994 1.7938 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1208 1.8441 3.0797 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2797 3.1998 -1.4921 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2782 -3.2881 -1.7778 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7313 -4.7319 -0.4070 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3009 4.7795 -0.9396 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4725 -0.2123 1.3370 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8776 -3.9193 0.2769 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4819 -1.1019 -0.9649 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6315 -2.1836 -0.1156 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7570 2.0942 1.3242 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4924 0.7104 0.6153 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6698 -1.6162 0.4512 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5021 -0.1839 -0.1800 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8091 1.9026 0.5604 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4285 0.2793 -0.1680 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3124 -0.8995 0.1290 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6296 0.8091 0.8373 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7945 2.4572 -0.7195 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4207 0.8248 -1.4455 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6003 1.9182 -1.7224 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9503 3.5985 -1.0476 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7424 -3.5717 0.7823 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1979 0.7468 1.1042 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2638 -0.4255 0.2770 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2028 4.2343 -1.8487 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4336 -2.6775 0.1188 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2097 -1.2893 -0.4930 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7227 -2.5736 -0.3626 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5463 -3.9662 0.7768 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9313 0.2434 -1.0786 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6369 -0.8634 1.1758 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2183 -0.8260 -0.4844 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6524 0.3587 1.8254 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0425 0.4110 -2.2346 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5971 2.3408 -2.7240 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8411 -2.3547 0.5203 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3872 2.8539 1.0376 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3863 -2.6936 0.7175 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3487 -4.4741 0.6729 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2087 -3.6036 1.7340 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9640 1.5995 0.4741 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8026 4.8276 -2.6761 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4104 4.8688 -0.9821 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1347 3.7622 -2.1706 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3133 -3.4435 -0.6215 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8526 -3.4624 0.0951 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2488 -5.0168 0.8447 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4884 -3.5332 1.7812 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9493 0.7354 -0.1003 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3131 0.8055 -1.7866 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9545 0.2249 -1.4655 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 13 1 0 0 0 0
1 17 1 0 0 0 0
2 6 2 0 0 0 0
2 7 2 0 0 0 0
2 12 1 0 0 0 0
2 25 1 0 0 0 0
5 24 1 0 0 0 0
5 28 1 0 0 0 0
8 24 2 0 0 0 0
9 26 2 0 0 0 0
10 29 1 0 0 0 0
10 32 1 0 0 0 0
11 30 1 0 0 0 0
11 33 1 0 0 0 0
12 19 1 0 0 0 0
12 39 1 0 0 0 0
13 26 1 0 0 0 0
13 40 1 0 0 0 0
14 26 1 0 0 0 0
14 27 1 0 0 0 0
14 44 1 0 0 0 0
15 27 1 0 0 0 0
15 29 2 0 0 0 0
16 27 2 0 0 0 0
16 30 1 0 0 0 0
17 20 1 0 0 0 0
17 21 2 0 0 0 0
18 19 1 0 0 0 0
18 20 2 0 0 0 0
18 22 1 0 0 0 0
19 34 1 0 0 0 0
19 35 1 0 0 0 0
20 36 1 0 0 0 0
21 23 1 0 0 0 0
21 24 1 0 0 0 0
22 23 2 0 0 0 0
22 37 1 0 0 0 0
23 38 1 0 0 0 0
25 41 1 0 0 0 0
25 42 1 0 0 0 0
25 43 1 0 0 0 0
28 45 1 0 0 0 0
28 46 1 0 0 0 0
28 47 1 0 0 0 0
29 31 1 0 0 0 0
30 31 2 0 0 0 0
31 48 1 0 0 0 0
32 49 1 0 0 0 0
32 50 1 0 0 0 0
32 51 1 0 0 0 0
33 52 1 0 0 0 0
33 53 1 0 0 0 0
33 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-(methanesulfonamidomethyl)benzoate
4.2 InChl
InChI=1S/C17H21N5O9S2/c1-29-13-8-14(30-2)20-16(19-13)21-17(24)22-33(27,28)12-7-10(9-18-32(4,25)26)5-6-11(12)15(23)31-3/h5-8,18H,9H2,1-4H3,(H2,19,20,21,22,24)
4.3 InChlKey
NIFKBBMCXCMCAO-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC(=NC(=N1)NC(=O)NS(=O)(=O)C2=C(C=CC(=C2)CNS(=O)(=O)C)C(=O)OC)OC
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
