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
-4.7206 -2.7629 -0.4245 S 0 0 0 0 0 0 0 0 0 0 0 0
-5.4614 -2.3492 -1.6099 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5170 -4.1868 -0.1850 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7636 2.1269 -1.2166 O 0 5 0 0 0 0 0 0 0 0 0 0
-1.2457 1.0320 -3.0476 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8207 -1.4230 2.0005 O 0 5 0 0 0 0 0 0 0 0 0 0
6.9559 -0.7659 2.9549 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5786 3.4384 1.3615 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2557 0.9048 -0.2560 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6212 -0.1759 -0.4833 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5692 1.0554 -1.8370 N 0 3 0 0 0 0 0 0 0 0 0 0
-5.4530 -2.0835 0.9792 N 0 0 0 0 0 0 0 0 0 0 0 0
7.7161 -0.8291 1.9584 N 0 3 0 0 0 0 0 0 0 0 0 0
-6.1464 1.4951 0.2272 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8969 0.0638 -1.4024 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0947 1.6903 0.1755 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7622 -0.9005 -1.0499 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9314 0.7837 0.5833 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3749 1.7838 -0.5931 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6457 -0.7719 -0.4834 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6953 1.0645 -0.5171 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7216 -0.1776 -1.1428 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8225 -1.9792 0.1923 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9744 -0.7909 -1.1265 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1512 -1.9981 -0.4509 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0753 -2.5924 0.2085 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0902 0.4564 0.6744 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5241 1.0065 -1.6376 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3136 -0.2096 0.7456 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7476 0.3406 -1.5665 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1424 -0.2675 -0.3748 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4682 -0.6512 1.1089 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8520 -0.0226 2.1855 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0965 0.1455 0.1654 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8816 1.3640 2.2833 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5359 2.0708 1.2871 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2624 4.1153 0.3135 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5905 0.6835 -2.2564 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7544 -0.5362 -1.7290 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3577 2.3111 1.0407 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7679 2.3673 -0.6255 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4594 -1.4341 -1.9593 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1205 -1.6477 -0.3304 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1873 0.2349 1.4989 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0609 1.4095 0.8131 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2315 2.2614 -1.5717 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4442 2.6094 0.1294 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0017 -2.4529 0.7194 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8043 -0.3231 -1.6502 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1918 -3.5271 0.7496 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4327 0.5190 1.5387 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2290 1.4747 -2.5728 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3925 0.2954 -2.4392 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1021 -0.7775 -0.3565 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2943 -2.5912 1.8594 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3443 -0.6033 2.9507 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6196 -0.2748 -0.6865 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4046 1.8695 3.1158 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2084 5.1893 0.5151 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7823 3.9291 -0.6531 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3195 3.8302 0.2857 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 12 1 0 0 0 0
1 25 1 0 0 0 0
4 11 1 0 0 0 0
5 11 2 0 0 0 0
6 13 1 0 0 0 0
7 13 2 0 0 0 0
8 36 1 0 0 0 0
8 37 1 0 0 0 0
9 15 1 0 0 0 0
9 16 1 0 0 0 0
9 19 1 0 0 0 0
10 17 1 0 0 0 0
10 18 1 0 0 0 0
10 20 1 0 0 0 0
11 22 1 0 0 0 0
12 32 1 0 0 0 0
12 55 1 0 0 0 0
13 29 1 0 0 0 0
14 34 1 0 0 0 0
14 36 2 0 0 0 0
15 17 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 18 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
19 21 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
20 22 2 0 0 0 0
20 23 1 0 0 0 0
21 27 2 0 0 0 0
21 28 1 0 0 0 0
22 24 1 0 0 0 0
23 26 2 0 0 0 0
23 48 1 0 0 0 0
24 25 2 0 0 0 0
24 49 1 0 0 0 0
25 26 1 0 0 0 0
26 50 1 0 0 0 0
27 29 1 0 0 0 0
27 51 1 0 0 0 0
28 30 2 0 0 0 0
28 52 1 0 0 0 0
29 31 2 0 0 0 0
30 31 1 0 0 0 0
30 53 1 0 0 0 0
31 54 1 0 0 0 0
32 33 1 0 0 0 0
32 34 2 0 0 0 0
33 35 2 0 0 0 0
33 56 1 0 0 0 0
34 57 1 0 0 0 0
35 36 1 0 0 0 0
35 58 1 0 0 0 0
37 59 1 0 0 0 0
37 60 1 0 0 0 0
37 61 1 0 0 0 0
M CHG 4 4 -1 6 -1 11 1 13 1
4. 国际命名与标识
4.1 IUPAC Name
N-(6-methoxypyridin-3-yl)-3-nitro-4-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]benzenesulfonamide
4.2 InChl
InChI=1S/C23H24N6O7S/c1-36-23-8-5-18(15-24-23)25-37(34,35)20-6-7-21(22(14-20)29(32)33)27-11-9-26(10-12-27)16-17-3-2-4-19(13-17)28(30)31/h2-8,13-15,25H,9-12,16H2,1H3
4.3 InChlKey
LDKDGYNCHLGOIP-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=NC=C(C=C1)NS(=O)(=O)C2=CC(=C(C=C2)N3CCN(CC3)CC4=CC(=CC=C4)[N+](=O)[O-])[N+](=O)[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
