3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
66 69 0 0 0 0 0 0 0999 V2000
3.3694 1.2893 2.0636 S 0 0 0 0 0 0 0 0 0 0 0 0
4.0667 2.5483 2.2156 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8857 0.5610 3.2169 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1995 2.2021 -1.5852 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8542 -3.5255 -0.1801 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3173 0.2382 1.0994 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3555 -1.3590 -1.0545 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5236 -0.4432 0.5636 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0955 -1.3476 0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5354 0.4876 0.5279 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5403 -1.3521 0.7819 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9965 0.8739 -0.0650 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6622 -1.0439 0.7140 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0093 -0.1030 -0.6607 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7006 -1.9839 0.1033 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3232 -2.2763 -1.6550 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0033 1.5560 0.9778 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6489 -3.5527 -2.1286 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8955 0.7100 1.0289 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0317 2.6138 0.0689 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1840 0.9217 0.1712 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1556 1.9794 -0.7378 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9524 2.8254 -0.7890 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3547 0.0093 0.2427 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3647 -1.7873 0.3348 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8492 -0.2333 0.8280 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3885 1.1097 1.1233 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6216 -2.3262 0.4753 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0773 -2.3372 0.0293 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1294 1.7307 -0.0762 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0449 -3.7290 0.3407 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9212 2.1492 -2.9828 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2225 1.9276 -1.2805 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1562 1.6670 -3.7136 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5313 1.7737 0.2555 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2651 1.1543 -0.8302 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8697 -0.8693 -0.0210 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2288 -1.5245 1.5972 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4687 0.3695 -1.5373 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8090 -0.2945 0.0674 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4405 -2.2640 0.8650 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1570 -2.8900 -0.1823 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1358 -2.5243 -0.9606 H 1 0 0 0 0 0 0 0 0 0 0 0
6.7788 -1.7942 -2.5287 H 1 0 0 0 0 0 0 0 0 0 0 0
5.3919 -4.2224 -1.3023 H 1 0 0 0 0 0 0 0 0 0 0 0
4.7458 -3.3430 -2.7120 H 1 0 0 0 0 0 0 0 0 0 0 0
6.3348 -4.1081 -2.7784 H 1 0 0 0 0 0 0 0 0 0 0 0
0.8639 -0.1142 1.7371 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8840 3.2848 0.0109 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9860 3.6580 -1.4863 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1448 -1.6376 -0.2110 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0951 1.0257 1.9584 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6027 1.7951 1.4619 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9773 1.0971 -0.3633 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5398 2.7007 0.2275 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5256 -4.3607 1.0681 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1210 -3.8348 0.5108 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8246 -4.1043 -0.6636 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6502 3.1521 -3.3301 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0895 1.4651 -3.1930 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7629 2.4569 -2.0721 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8854 0.9735 -1.6969 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3427 2.5240 -1.0185 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4566 0.6779 -3.3520 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9990 2.3418 -3.5320 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9765 1.6107 -4.7908 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 17 1 0 0 0 0
4 22 1 0 0 0 0
4 32 1 0 0 0 0
5 29 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 16 1 0 0 0 0
8 10 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 24 1 0 0 0 0
9 29 1 0 0 0 0
9 51 1 0 0 0 0
10 24 2 0 0 0 0
11 26 2 0 0 0 0
11 28 1 0 0 0 0
12 14 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 15 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 18 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 19 2 0 0 0 0
17 20 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
19 21 1 0 0 0 0
19 48 1 0 0 0 0
20 23 2 0 0 0 0
20 49 1 0 0 0 0
21 22 2 0 0 0 0
21 24 1 0 0 0 0
22 23 1 0 0 0 0
23 50 1 0 0 0 0
25 28 2 0 0 0 0
25 29 1 0 0 0 0
26 27 1 0 0 0 0
27 30 1 0 0 0 0
27 52 1 0 0 0 0
27 53 1 0 0 0 0
28 31 1 0 0 0 0
30 33 1 0 0 0 0
30 54 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
32 34 1 0 0 0 0
32 59 1 0 0 0 0
32 60 1 0 0 0 0
33 61 1 0 0 0 0
33 62 1 0 0 0 0
33 63 1 0 0 0 0
34 64 1 0 0 0 0
34 65 1 0 0 0 0
34 66 1 0 0 0 0
M ISO 5 43 2 44 2 45 2 46 2 47 2
4. 国际命名与标识
4.1 IUPAC Name
2-[2-ethoxy-5-[4-(1,1,2,2,2-pentadeuterioethyl)piperazin-1-yl]sulfonylphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
4.2 InChl
InChI=1S/C23H32N6O4S/c1-5-8-20-24-16(4)21-23(30)25-22(26-29(20)21)18-15-17(9-10-19(18)33-7-3)34(31,32)28-13-11-27(6-2)12-14-28/h9-10,15H,5-8,11-14H2,1-4H3,(H,25,26,30)/i2D3,6D2
4.3 InChlKey
SECKRCOLJRRGGV-QKLSXCJMSA-N
4.4 Canonical SMILES
CCCC1=NC(=C2N1N=C(NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)CC)OCC)C
4.5 lsomeric SMILES
[2H]C([2H])([2H])C([2H])([2H])N1CCN(CC1)S(=O)(=O)C2=CC(=C(C=C2)OCC)C3=NN4C(=NC(=C4C(=O)N3)C)CCC
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
