3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 63 0 0 0 0 0 0 0999 V2000
-3.9500 0.1683 -1.8431 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.7867 1.2640 -2.2830 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4599 -0.8188 -2.7812 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7020 2.4902 0.9834 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8857 -3.3201 1.2028 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7203 -0.6358 -0.5417 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4496 -1.6207 2.0575 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1662 -0.4542 -0.5252 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8872 -1.3625 0.4798 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0874 0.3583 -0.6675 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2526 -1.2099 -0.6536 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3952 0.2505 0.4502 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9084 -1.6903 0.1318 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2514 -0.5951 1.3884 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7987 -2.4915 1.0773 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5587 0.8550 -1.0012 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3711 0.1293 -0.9080 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2718 0.6728 -0.2433 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6471 2.1243 -0.4296 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9839 -0.1166 -0.1563 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3603 1.9422 0.3284 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1669 -1.6826 0.0872 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4435 -0.2165 -0.9533 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5479 2.6677 0.2354 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8164 1.0245 -1.6624 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4640 -2.1286 -0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9666 -2.2291 0.6473 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5560 2.0280 -0.7571 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0432 -3.3903 0.4831 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7060 2.4868 0.4171 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5142 2.8210 2.3578 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8351 2.6797 3.0838 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6543 0.8071 1.0333 H 1 0 0 0 0 0 0 0 0 0 0 0
-6.0461 0.9647 -0.0641 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.4830 -2.3707 -0.6129 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.0946 -1.2423 0.7110 H 1 0 0 0 0 0 0 0 0 0 0 0
-6.7053 0.0525 2.1463 H 1 0 0 0 0 0 0 0 0 0 0 0
-7.0714 -1.0674 0.8332 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.1898 -3.2315 1.6077 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.5572 -3.0440 0.5088 H 1 0 0 0 0 0 0 0 0 0 0 0
-6.0529 -2.1814 2.6585 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2929 -0.8589 -1.3543 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5617 2.7072 -0.4892 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6297 3.6607 0.6691 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4772 0.7632 -2.4983 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9427 1.5119 -2.1105 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0123 -1.6591 0.8487 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8407 2.8999 -1.3573 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4826 1.5804 -0.3781 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5528 -4.2480 0.0124 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1125 -3.4477 0.2561 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9245 -3.4757 1.5678 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7532 2.9035 0.0754 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4989 1.6691 1.1141 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2322 3.2674 0.9762 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1578 3.8542 2.4297 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2250 2.1582 2.8248 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2184 1.6580 2.9916 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5881 3.3429 2.6457 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7266 2.9229 4.1444 H 0 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 16 1 0 0 0 0
4 21 1 0 0 0 0
4 31 1 0 0 0 0
5 27 2 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
7 14 1 0 0 0 0
7 15 1 0 0 0 0
7 41 1 0 0 0 0
8 10 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 20 1 0 0 0 0
9 27 1 0 0 0 0
9 47 1 0 0 0 0
10 20 2 0 0 0 0
11 23 2 0 0 0 0
11 26 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 37 1 0 0 0 0
14 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 17 2 0 0 0 0
16 19 1 0 0 0 0
17 18 1 0 0 0 0
17 42 1 0 0 0 0
18 20 1 0 0 0 0
18 21 2 0 0 0 0
19 24 2 0 0 0 0
19 43 1 0 0 0 0
21 24 1 0 0 0 0
22 26 2 0 0 0 0
22 27 1 0 0 0 0
23 25 1 0 0 0 0
24 44 1 0 0 0 0
25 28 1 0 0 0 0
25 45 1 0 0 0 0
25 46 1 0 0 0 0
26 29 1 0 0 0 0
28 30 1 0 0 0 0
28 48 1 0 0 0 0
28 49 1 0 0 0 0
29 50 1 0 0 0 0
29 51 1 0 0 0 0
29 52 1 0 0 0 0
30 53 1 0 0 0 0
30 54 1 0 0 0 0
30 55 1 0 0 0 0
31 32 1 0 0 0 0
31 56 1 0 0 0 0
31 57 1 0 0 0 0
32 58 1 0 0 0 0
32 59 1 0 0 0 0
32 60 1 0 0 0 0
M ISO 8 33 2 34 2 35 2 36 2 37 2 38 2 39 2 40 2
4. 国际命名与标识
4.1 IUPAC Name
2-[2-ethoxy-5-(2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl)sulfonylphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
4.2 InChl
InChI=1S/C21H28N6O4S/c1-4-6-18-23-14(3)19-21(28)24-20(25-27(18)19)16-13-15(7-8-17(16)31-5-2)32(29,30)26-11-9-22-10-12-26/h7-8,13,22H,4-6,9-12H2,1-3H3,(H,24,25,28)/i9D2,10D2,11D2,12D2
4.3 InChlKey
OKUKNGDVADFTHE-PMCMNDOISA-N
4.4 Canonical SMILES
CCCC1=NC(=C2N1N=C(NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCNCC4)OCC)C
4.5 lsomeric SMILES
[2H]C1(C(N(C(C(N1)([2H])[2H])([2H])[2H])S(=O)(=O)C2=CC(=C(C=C2)OCC)C3=NN4C(=NC(=C4C(=O)N3)C)CCC)([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
