3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 46 0 0 0 0 0 0 0999 V2000
-2.5720 1.5154 1.7797 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.4229 1.1247 0.4336 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5184 0.4304 -2.1015 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1032 2.8825 1.6389 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3457 1.1176 2.9424 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4182 1.9264 -1.1942 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0000 -2.4475 0.5383 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1855 1.9269 0.4922 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1958 0.4952 1.6886 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9626 -0.1817 1.1293 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6930 0.8905 -0.0416 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9888 -1.3330 0.8392 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5592 -0.1507 -0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1059 -0.4990 -1.2975 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1583 -1.1120 0.7892 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2518 -1.8084 -1.7555 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3040 -2.4214 0.3311 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8508 -2.7696 -0.9412 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5351 -0.0377 -3.0224 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0348 0.8414 1.0396 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2804 -0.2095 0.6167 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5297 1.0658 -3.2736 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9542 0.8300 -0.5169 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2409 -1.3252 0.3369 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7823 -0.2621 -0.3566 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5214 3.0228 -1.3292 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3909 -3.5120 1.2594 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5350 -0.8592 1.7753 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9405 -2.1166 -2.7492 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7755 -3.1685 0.9627 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9715 -3.7875 -1.3001 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0242 -0.3134 -3.9631 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9823 -0.8994 -2.6274 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2792 -0.4424 2.1010 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6815 -1.0259 1.6205 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0273 1.9601 -3.6628 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0353 1.3574 -2.3413 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2322 0.7459 -3.9901 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7912 -0.2833 -0.7491 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6295 2.7332 -1.8951 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2463 3.4280 -0.3496 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0346 3.8108 -1.8882 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1282 -3.1984 2.2752 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5116 -3.8929 0.7292 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1176 -4.3263 1.3354 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 4 2 0 0 0 0
1 5 2 0 0 0 0
1 9 1 0 0 0 0
2 13 1 0 0 0 0
3 14 1 0 0 0 0
3 19 1 0 0 0 0
6 23 1 0 0 0 0
6 26 1 0 0 0 0
7 24 1 0 0 0 0
7 27 1 0 0 0 0
8 20 2 0 0 0 0
9 20 1 0 0 0 0
9 34 1 0 0 0 0
10 20 1 0 0 0 0
10 21 1 0 0 0 0
10 35 1 0 0 0 0
11 21 1 0 0 0 0
11 23 2 0 0 0 0
12 21 2 0 0 0 0
12 24 1 0 0 0 0
13 14 1 0 0 0 0
13 15 2 0 0 0 0
14 16 2 0 0 0 0
15 17 1 0 0 0 0
15 28 1 0 0 0 0
16 18 1 0 0 0 0
16 29 1 0 0 0 0
17 18 2 0 0 0 0
17 30 1 0 0 0 0
18 31 1 0 0 0 0
19 22 1 0 0 0 0
19 32 1 0 0 0 0
19 33 1 0 0 0 0
22 36 1 0 0 0 0
22 37 1 0 0 0 0
22 38 1 0 0 0 0
23 25 1 0 0 0 0
24 25 2 0 0 0 0
25 39 1 0 0 0 0
26 40 1 0 0 0 0
26 41 1 0 0 0 0
26 42 1 0 0 0 0
27 43 1 0 0 0 0
27 44 1 0 0 0 0
27 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2-ethoxyphenyl) N-[(4,6-dimethoxypyrimidin-2-yl)carbamoyl]sulfamate
4.2 InChl
InChI=1S/C15H18N4O7S/c1-4-25-10-7-5-6-8-11(10)26-27(21,22)19-15(20)18-14-16-12(23-2)9-13(17-14)24-3/h5-9H,4H2,1-3H3,(H2,16,17,18,19,20)
4.3 InChlKey
UWVKRNOCDUPIDM-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC1=CC=CC=C1OS(=O)(=O)NC(=O)NC2=NC(=CC(=N2)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
