3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
67 69 0 1 0 0 0 0 0999 V2000
-6.1214 0.9316 0.8560 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.5748 -2.6988 -0.2771 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3682 -0.1196 -0.1804 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5101 0.8625 1.2656 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1777 1.7791 1.5587 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5593 -2.9828 0.0932 N 0 0 3 0 0 0 0 0 0 0 0 0
1.8917 -0.8327 -0.6724 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9298 0.2676 1.6894 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4634 -0.6403 0.7389 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5755 -3.7062 -0.6767 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6773 -3.7265 0.6762 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1822 -3.5431 -0.0748 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8903 -4.2982 -0.8612 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4684 -1.5960 0.2770 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1434 -4.7565 1.6633 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4758 -4.3885 -0.4389 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2749 -4.0877 -0.2636 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9781 -1.0556 1.4371 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8435 0.4905 -0.4202 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3534 1.0308 0.7399 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2195 1.2782 -1.4582 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3186 2.4432 1.0425 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8675 -2.4388 0.2535 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9911 1.8000 -2.4966 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1544 1.5167 -1.4225 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2291 2.9834 1.7259 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3746 3.2666 0.6518 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1636 -0.9574 0.2288 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3889 2.5603 -3.4991 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7566 2.2769 -2.4251 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1954 4.3468 2.0183 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3410 4.6301 0.9444 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0151 2.7988 -3.4634 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2513 5.1701 1.6277 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0802 1.3955 -0.8581 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7962 -4.7760 -0.7486 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5776 -3.3370 -1.7104 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3925 -3.0850 1.2008 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1888 -3.9028 0.9623 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0877 -2.4824 -0.0293 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6586 -5.3690 -0.8811 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8869 -3.9369 -1.8969 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5371 -5.5328 1.1862 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5276 -4.2785 2.4330 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9735 -5.2622 2.1692 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3777 -4.8592 -0.0315 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7941 -3.6503 -1.1837 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9172 -5.1702 -0.9626 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3042 -4.4642 0.7656 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0163 -4.6321 -0.8596 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4023 -1.6314 2.2499 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6247 -2.9536 -0.3483 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9184 -2.7845 1.2920 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0631 1.6229 -2.5396 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7693 1.1173 -0.6196 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3979 2.3552 2.0378 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2316 2.8613 0.1188 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9897 2.9666 -4.3075 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8264 2.4624 -2.3970 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3469 4.7673 2.5501 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1631 5.2714 0.6402 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4538 3.3908 -4.2439 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2249 6.2317 1.8553 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0958 -1.4205 0.9604 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6342 0.6565 -1.4403 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0494 1.4783 -1.2021 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5681 2.3691 -0.9493 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 2 0 0 0 0
1 5 2 0 0 0 0
1 9 1 0 0 0 0
1 35 1 0 0 0 0
2 17 1 0 0 0 0
2 23 1 0 0 0 0
3 28 2 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
6 14 1 0 0 0 0
7 14 1 0 0 0 0
7 19 2 0 0 0 0
8 18 1 0 0 0 0
8 20 2 0 0 0 0
9 28 1 0 0 0 0
9 64 1 0 0 0 0
10 12 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 15 1 0 0 0 0
11 16 1 0 0 0 0
11 38 1 0 0 0 0
12 13 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 17 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 18 2 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
16 48 1 0 0 0 0
17 49 1 0 0 0 0
17 50 1 0 0 0 0
18 51 1 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
20 22 1 0 0 0 0
21 24 2 0 0 0 0
21 25 1 0 0 0 0
22 26 2 0 0 0 0
22 27 1 0 0 0 0
23 28 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
24 29 1 0 0 0 0
24 54 1 0 0 0 0
25 30 2 0 0 0 0
25 55 1 0 0 0 0
26 31 1 0 0 0 0
26 56 1 0 0 0 0
27 32 2 0 0 0 0
27 57 1 0 0 0 0
29 33 2 0 0 0 0
29 58 1 0 0 0 0
30 33 1 0 0 0 0
30 59 1 0 0 0 0
31 34 2 0 0 0 0
31 60 1 0 0 0 0
32 34 1 0 0 0 0
32 61 1 0 0 0 0
33 62 1 0 0 0 0
34 63 1 0 0 0 0
35 65 1 0 0 0 0
35 66 1 0 0 0 0
35 67 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[4-[(5,6-diphenylpyrazin-2-yl)-propan-2-ylamino]butoxy]-N-methylsulfonylacetamide
4.2 InChl
InChI=1S/C26H32N4O4S/c1-20(2)30(16-10-11-17-34-19-24(31)29-35(3,32)33)23-18-27-25(21-12-6-4-7-13-21)26(28-23)22-14-8-5-9-15-22/h4-9,12-15,18,20H,10-11,16-17,19H2,1-3H3,(H,29,31)
4.3 InChlKey
QXWZQTURMXZVHJ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)N(CCCCOCC(=O)NS(=O)(=O)C)C1=CN=C(C(=N1)C2=CC=CC=C2)C3=CC=CC=C3
4.5 lsomeric SMILES
-
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
