3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 36 0 0 0 0 0 0 0999 V2000
1.5200 2.1495 -0.0337 S 0 0 0 0 0 0 0 0 0 0 0 0
2.3955 2.7809 0.9466 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4879 2.6802 -1.3911 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1718 -0.1702 1.8788 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0430 -1.6773 0.4911 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0767 2.1238 0.6136 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4169 1.6485 -1.2696 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9347 -3.6203 -0.2778 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8968 -0.2527 -1.3258 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9356 0.4552 -0.1061 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0515 1.2804 -0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6493 -0.2849 -1.2533 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5535 -0.1581 0.9836 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5574 0.1743 0.6280 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9811 -1.6384 -1.3106 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8853 -1.5116 0.9262 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5992 -2.2518 -0.2209 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4862 -0.5624 -0.0785 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3298 0.8490 -1.8536 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9188 0.3753 2.9698 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9932 -2.3895 -0.2927 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1247 2.1206 1.6407 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1680 0.1712 -2.1137 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7784 0.3965 1.8902 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7523 -2.2047 -2.2098 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3647 -1.9788 1.7828 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6408 1.1208 -2.8547 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3835 -4.0649 0.5119 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7285 -4.1579 -1.1093 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4264 0.0810 3.9006 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9366 -0.0271 2.9686 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9486 1.4680 2.9184 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3409 -3.2440 0.2955 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.5359 -2.7759 -1.2098 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.8617 -1.7633 -0.5226 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 6 1 0 0 0 0
1 10 1 0 0 0 0
4 14 1 0 0 0 0
4 20 1 0 0 0 0
5 18 1 0 0 0 0
5 21 1 0 0 0 0
6 11 1 0 0 0 0
6 22 1 0 0 0 0
7 11 1 0 0 0 0
7 19 2 0 0 0 0
8 17 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 18 2 0 0 0 0
9 19 1 0 0 0 0
10 12 2 0 0 0 0
10 13 1 0 0 0 0
11 14 2 0 0 0 0
12 15 1 0 0 0 0
12 23 1 0 0 0 0
13 16 2 0 0 0 0
13 24 1 0 0 0 0
14 18 1 0 0 0 0
15 17 2 0 0 0 0
15 25 1 0 0 0 0
16 17 1 0 0 0 0
16 26 1 0 0 0 0
19 27 1 0 0 0 0
20 30 1 0 0 0 0
20 31 1 0 0 0 0
20 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
M ISO 3 33 2 34 2 35 2
4. 国际命名与标识
4.1 IUPAC Name
4-amino-N-[5-methoxy-6-(trideuteriomethoxy)pyrimidin-4-yl]benzenesulfonamide
4.2 InChl
InChI=1S/C12H14N4O4S/c1-19-10-11(14-7-15-12(10)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16)/i2D3
4.3 InChlKey
PJSFRIWCGOHTNF-BMSJAHLVSA-N
4.4 Canonical SMILES
COC1=C(N=CN=C1OC)NS(=O)(=O)C2=CC=C(C=C2)N
4.5 lsomeric SMILES
[2H]C([2H])([2H])OC1=NC=NC(=C1OC)NS(=O)(=O)C2=CC=C(C=C2)N
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
