3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 47 0 0 0 0 0 0 0999 V2000
-2.3452 0.2206 1.8273 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.1566 1.3115 2.7777 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2998 -0.8379 2.1360 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5784 -1.7356 -1.1019 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3387 1.4216 0.8907 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4916 2.5328 -0.6150 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6707 -2.0553 -0.4446 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8291 -2.1526 -0.6284 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8203 -0.4965 1.5061 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9332 2.2226 0.3216 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3933 -0.6597 0.7970 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9419 0.9569 0.0875 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5420 -1.3754 0.1764 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7660 0.8819 0.2743 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9122 0.1222 -0.8753 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7215 -1.3370 -0.8819 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2518 0.7808 -2.0518 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4322 2.1596 -2.0430 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2628 2.8281 -0.8413 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3403 0.2057 1.0390 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1591 -1.6023 -0.3753 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7319 -3.6053 -0.5995 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6902 -0.3438 0.3299 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1884 1.2225 -0.3553 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7702 -1.0382 -0.2690 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1535 0.2564 -0.5542 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4584 3.4856 -0.3921 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2210 -3.3693 -0.1349 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3785 0.2302 -2.9801 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7759 -1.5229 1.5392 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6972 2.6939 -2.9481 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3921 3.9037 -0.7810 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5187 -1.9902 0.5829 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1980 -0.5142 -0.3407 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8274 -1.9468 -1.1706 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0280 -3.9601 0.3918 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7098 -3.9328 -0.8061 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4022 -4.0205 -1.3572 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2351 -1.6485 0.9704 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1467 0.4984 -0.9113 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5978 3.2905 -1.0408 H 1 0 0 0 0 0 0 0 0 0 0 0
3.1575 3.4992 0.6609 H 1 0 0 0 0 0 0 0 0 0 0 0
3.8527 4.4748 -0.6431 H 1 0 0 0 0 0 0 0 0 0 0 0
4.9472 -3.4517 0.9223 H 1 0 0 0 0 0 0 0 0 0 0 0
4.3837 -3.6596 -0.7784 H 1 0 0 0 0 0 0 0 0 0 0 0
6.0472 -4.0611 -0.3240 H 1 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 2 0 0 0 0
1 9 1 0 0 0 0
1 14 1 0 0 0 0
4 16 2 0 0 0 0
5 20 2 0 0 0 0
6 24 1 0 0 0 0
6 27 1 0 0 0 0
7 25 1 0 0 0 0
7 28 1 0 0 0 0
8 16 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 20 1 0 0 0 0
9 30 1 0 0 0 0
10 14 1 0 0 0 0
10 19 2 0 0 0 0
11 20 1 0 0 0 0
11 23 1 0 0 0 0
11 39 1 0 0 0 0
12 23 1 0 0 0 0
12 24 2 0 0 0 0
13 23 2 0 0 0 0
13 25 1 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
17 18 2 0 0 0 0
17 29 1 0 0 0 0
18 19 1 0 0 0 0
18 31 1 0 0 0 0
19 32 1 0 0 0 0
21 33 1 0 0 0 0
21 34 1 0 0 0 0
21 35 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
24 26 1 0 0 0 0
25 26 2 0 0 0 0
26 40 1 0 0 0 0
27 41 1 0 0 0 0
27 42 1 0 0 0 0
27 43 1 0 0 0 0
28 44 1 0 0 0 0
28 45 1 0 0 0 0
28 46 1 0 0 0 0
M ISO 6 41 2 42 2 43 2 44 2 45 2 46 2
4. 国际命名与标识
4.1 IUPAC Name
2-[[4,6-bis(trideuteriomethoxy)pyrimidin-2-yl]carbamoylsulfamoyl]-N,N-dimethylpyridine-3-carboxamide
4.2 InChl
InChI=1S/C15H18N6O6S/c1-21(2)13(22)9-6-5-7-16-12(9)28(24,25)20-15(23)19-14-17-10(26-3)8-11(18-14)27-4/h5-8H,1-4H3,(H2,17,18,19,20,23)/i3D3,4D3
4.3 InChlKey
RTCOGUMHFFWOJV-LIJFRPJRSA-N
4.4 Canonical SMILES
CN(C)C(=O)C1=C(N=CC=C1)S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)OC)OC
4.5 lsomeric SMILES
[2H]C([2H])([2H])OC1=CC(=NC(=N1)NC(=O)NS(=O)(=O)C2=C(C=CC=N2)C(=O)N(C)C)OC([2H])([2H])[2H]
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
