3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 64 0 0 0 0 0 0 0999 V2000
4.1266 -0.8959 1.3197 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.9197 1.5267 -1.6722 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3386 -3.9118 -0.9856 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5217 -0.5727 1.0859 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7087 -1.3848 2.6196 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8690 -1.7711 -0.2071 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5846 -1.9665 0.0837 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4496 0.9602 -1.0080 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9520 3.2500 -1.4921 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5405 0.5723 -0.6753 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0195 0.6733 -0.4595 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9041 -0.8231 -1.2114 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3230 0.9086 0.5984 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4685 -0.4819 0.3725 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3120 -1.9513 -0.3694 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9335 2.2615 1.2125 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1738 3.4297 0.2551 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7198 2.4834 2.5067 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0024 -2.8130 -0.5464 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5598 -2.5948 -0.3834 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1891 -2.0699 -1.4366 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0621 -2.9122 0.8243 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5597 -1.8623 -1.2823 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4326 -2.7047 0.9786 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1814 -2.1796 -0.0747 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1947 0.5673 0.9680 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4707 1.3306 -0.1640 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1854 0.9297 1.8583 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7124 2.4901 -0.4091 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4379 2.0726 1.6167 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7060 2.8434 0.4868 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6735 1.7337 -2.0855 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9354 2.8624 -2.3241 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7031 1.6368 -0.0519 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5341 0.6368 -1.4463 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5352 -0.9205 -2.2419 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9933 -0.9350 -1.2789 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3970 0.9248 0.3673 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1798 0.1294 1.3555 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8539 -0.4478 1.3976 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3824 -0.3891 0.4382 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5290 -2.9132 -0.8453 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7577 -1.9809 0.6306 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8801 2.2611 1.5103 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4196 1.3353 -2.4837 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1580 3.3705 -0.2213 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3990 3.4955 -0.5137 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1331 4.3821 0.7970 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7972 2.5289 2.3143 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4227 3.4208 2.9893 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5361 1.6720 3.2191 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2859 -1.8174 -2.3811 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5114 -3.3268 1.6493 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1326 -1.4503 -2.1090 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8957 -2.9865 1.9190 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1206 -1.9464 -0.7938 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9576 0.3420 2.7420 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6474 2.3653 2.3010 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1111 3.7370 0.3091 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4669 1.4125 -2.7483 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1073 3.4917 -3.1880 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 7 1 0 0 0 0
1 26 1 0 0 0 0
2 10 1 0 0 0 0
2 45 1 0 0 0 0
3 19 2 0 0 0 0
6 14 1 0 0 0 0
6 15 1 0 0 0 0
6 19 1 0 0 0 0
7 25 1 0 0 0 0
7 56 1 0 0 0 0
8 27 2 0 0 0 0
8 32 1 0 0 0 0
9 29 2 0 0 0 0
9 33 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
11 14 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 15 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 16 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
16 44 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
21 23 1 0 0 0 0
21 52 1 0 0 0 0
22 24 2 0 0 0 0
22 53 1 0 0 0 0
23 25 2 0 0 0 0
23 54 1 0 0 0 0
24 25 1 0 0 0 0
24 55 1 0 0 0 0
26 27 1 0 0 0 0
26 28 2 0 0 0 0
27 29 1 0 0 0 0
28 30 1 0 0 0 0
28 57 1 0 0 0 0
29 31 1 0 0 0 0
30 31 2 0 0 0 0
30 58 1 0 0 0 0
31 59 1 0 0 0 0
32 33 2 0 0 0 0
32 60 1 0 0 0 0
33 61 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[4-[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]phenyl]quinoxaline-5-sulfonamide
4.2 InChl
InChI=1S/C24H28N4O4S/c1-17(2)16-24(30)10-14-28(15-11-24)23(29)18-6-8-19(9-7-18)27-33(31,32)21-5-3-4-20-22(21)26-13-12-25-20/h3-9,12-13,17,27,30H,10-11,14-16H2,1-2H3
4.3 InChlKey
JTGUGSWLWPKCGF-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)CC1(CCN(CC1)C(=O)C2=CC=C(C=C2)NS(=O)(=O)C3=CC=CC4=NC=CN=C43)O
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
