3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 60 0 0 0 0 0 0 0999 V2000
3.9858 -0.6046 -0.7573 S 0 0 0 0 0 0 0 0 0 0 0 0
1.8637 1.3894 -1.8399 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0267 -0.4907 -2.2024 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1796 -0.9570 -0.0133 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7959 -1.3343 2.1890 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9661 2.7281 0.0417 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3091 0.8192 -0.0959 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1224 -3.0802 0.6971 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5091 -1.3911 -0.8896 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9038 1.3055 -0.2271 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9857 3.7032 -0.3815 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3186 5.0940 0.1692 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4290 3.2714 0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0749 5.2009 1.6745 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6699 3.3813 1.5246 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3425 4.7768 2.0469 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3259 1.6424 -0.7315 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7499 -1.7952 -0.3342 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8005 -3.6761 0.3334 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6958 -2.0489 -1.2120 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8293 -2.4820 0.8773 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2422 -4.6809 0.6899 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7214 -2.9894 -0.8783 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8547 -3.4224 1.2112 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4298 -4.0862 1.4567 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2500 -1.7670 1.1331 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0173 -0.8559 0.2454 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2112 0.4686 0.5708 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3955 0.7702 -1.3621 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2017 -0.5543 -1.6874 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1676 1.6654 -2.2673 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0281 3.7525 -1.4767 H 1 0 0 0 0 0 0 0 0 0 0 0
2.3625 5.3500 -0.0489 H 1 0 0 0 0 0 0 0 0 0 0 0
0.6951 5.8385 -0.3423 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.1563 3.9083 -0.5005 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.6227 2.2420 -0.3052 H 1 0 0 0 0 0 0 0 0 0 0 0
1.2431 6.2346 1.9978 H 1 0 0 0 0 0 0 0 0 0 0 0
1.7980 4.5817 2.2180 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.0600 2.6384 2.0528 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.7169 3.1481 1.7467 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.4606 4.8004 3.1360 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.0585 5.4974 1.6328 H 1 0 0 0 0 0 0 0 0 0 0 0
2.3772 2.8135 0.9660 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6713 1.1259 0.8158 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6127 -1.5232 -2.1588 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6367 -2.2949 1.5794 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2059 -5.4833 1.2898 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6048 -5.1684 -0.2251 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0938 -3.1770 -1.5722 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9253 -3.9480 2.1598 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1557 -4.8779 1.6710 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0954 -3.6753 2.4156 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5623 -3.3578 -0.1758 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8255 0.9132 1.4802 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5938 -0.9922 -2.5977 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1899 1.2938 -2.3896 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2235 2.6809 -1.8617 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6874 1.7202 -3.2494 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 7 1 0 0 0 0
1 18 1 0 0 0 0
2 17 2 0 0 0 0
5 26 2 0 0 0 0
6 11 1 0 0 0 0
6 17 1 0 0 0 0
6 43 1 0 0 0 0
7 17 1 0 0 0 0
7 44 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
8 53 1 0 0 0 0
9 27 2 0 0 0 0
9 30 1 0 0 0 0
10 28 2 0 0 0 0
10 29 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 32 1 0 0 0 0
12 14 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 15 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 16 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 16 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
18 20 2 0 0 0 0
18 21 1 0 0 0 0
19 22 1 0 0 0 0
19 23 2 0 0 0 0
19 24 1 0 0 0 0
20 23 1 0 0 0 0
20 45 1 0 0 0 0
21 24 2 0 0 0 0
21 46 1 0 0 0 0
22 25 1 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
23 49 1 0 0 0 0
24 50 1 0 0 0 0
25 51 1 0 0 0 0
25 52 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 54 1 0 0 0 0
29 30 2 0 0 0 0
29 31 1 0 0 0 0
30 55 1 0 0 0 0
31 56 1 0 0 0 0
31 57 1 0 0 0 0
31 58 1 0 0 0 0
M ISO 8 32 2 33 2 34 2 35 2 36 2 37 2 38 2 39 2
M ISO 3 40 2 41 2 42 2
4. 国际命名与标识
4.1 IUPAC Name
5-methyl-N-[2-[4-[(1,2,2,3,3,4,4,5,5,6,6-undecadeuteriocyclohexyl)carbamoylsulfamoyl]phenyl]ethyl]pyrazine-2-carboxamide
4.2 InChl
InChI=1S/C21H27N5O4S/c1-15-13-24-19(14-23-15)20(27)22-12-11-16-7-9-18(10-8-16)31(29,30)26-21(28)25-17-5-3-2-4-6-17/h7-10,13-14,17H,2-6,11-12H2,1H3,(H,22,27)(H2,25,26,28)/i2D2,3D2,4D2,5D2,6D2,17D
4.3 InChlKey
ZJJXGWJIGJFDTL-KVEFGMAKSA-N
4.4 Canonical SMILES
CC1=CN=C(C=N1)C(=O)NCCC2=CC=C(C=C2)S(=O)(=O)NC(=O)NC3CCCCC3
4.5 lsomeric SMILES
[2H]C1(C(C(C(C(C1([2H])[2H])([2H])[2H])([2H])NC(=O)NS(=O)(=O)C2=CC=C(C=C2)CCNC(=O)C3=NC=C(N=C3)C)([2H])[2H])([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
