3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 59 0 0 0 0 0 0 0999 V2000
-1.1822 0.2529 3.1227 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.6871 2.4580 -1.6560 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-3.5088 1.3595 1.2309 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.5559 2.0615 2.5033 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3310 1.8279 0.1278 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2711 -0.5666 -0.0773 N 0 0 0 0 0 0 0 0 0 0 0 0
7.2332 -2.3955 0.8998 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8731 1.3409 -1.4207 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8094 -0.3094 1.5190 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1247 -2.1089 -1.3009 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9669 -2.7815 -1.1848 N 0 0 0 0 0 0 0 0 0 0 0 0
6.3774 -0.9924 -0.9450 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5130 -0.6830 1.3649 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8906 -2.3682 -0.5214 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0585 -2.0695 1.7065 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3975 0.4156 -0.5574 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0872 0.3745 -0.1086 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2086 1.3457 -0.5758 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8291 1.3478 -0.1404 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1477 -1.1447 0.3982 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8310 1.3537 0.6999 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2816 -1.1181 -0.3766 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6607 2.3146 -1.4648 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3744 -2.1880 -0.1453 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4962 0.8627 1.1243 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1680 1.8359 -0.9850 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9900 2.2688 -1.8530 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8339 0.8656 1.5444 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4981 1.8389 -0.5648 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4793 -0.2584 -0.3219 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0511 -2.6606 0.3001 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0548 -2.4796 -2.3422 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1882 -0.2543 -0.8956 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0460 -1.0562 -1.9890 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5982 -0.5221 1.9464 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2291 0.0903 1.6717 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7806 -2.6171 -1.1094 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1373 -3.1361 -0.7383 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2804 -2.8288 1.5577 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3341 -2.0963 2.7664 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5636 -3.3276 1.1481 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7647 -0.4281 0.5473 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1111 -0.7444 2.1377 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0383 3.1171 -1.8450 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2561 0.5054 1.8153 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0588 2.1919 -1.9872 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3945 3.0057 -2.5390 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4667 0.4752 -1.1341 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3958 -0.8512 -0.4107 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5424 0.2822 0.6277 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0127 -2.7491 1.3905 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8107 -3.6440 -0.1178 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2707 -1.9615 -0.0162 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3690 -1.5770 -2.8718 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5645 -3.1610 -3.0428 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9102 -2.9744 -1.8761 H 0 0 0 0 0 0 0 0 0 0 0 0
1 28 1 0 0 0 0
2 29 1 0 0 0 0
3 4 2 0 0 0 0
3 5 2 0 0 0 0
3 9 1 0 0 0 0
3 21 1 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
6 16 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 16 2 0 0 0 0
8 27 1 0 0 0 0
9 20 1 0 0 0 0
9 43 1 0 0 0 0
10 11 1 0 0 0 0
10 22 1 0 0 0 0
10 32 1 0 0 0 0
11 24 2 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 1 0 0 0 0
17 18 2 0 0 0 0
17 42 1 0 0 0 0
18 19 1 0 0 0 0
18 23 1 0 0 0 0
19 25 2 0 0 0 0
19 26 1 0 0 0 0
20 22 2 0 0 0 0
20 24 1 0 0 0 0
21 28 2 0 0 0 0
21 29 1 0 0 0 0
22 30 1 0 0 0 0
23 27 2 0 0 0 0
23 44 1 0 0 0 0
24 31 1 0 0 0 0
25 28 1 0 0 0 0
25 45 1 0 0 0 0
26 29 2 0 0 0 0
26 46 1 0 0 0 0
27 47 1 0 0 0 0
30 48 1 0 0 0 0
30 49 1 0 0 0 0
30 50 1 0 0 0 0
31 51 1 0 0 0 0
31 52 1 0 0 0 0
31 53 1 0 0 0 0
32 54 1 0 0 0 0
32 55 1 0 0 0 0
32 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2,6-dichloro-4-(2-piperazin-1-ylpyridin-4-yl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
4.2 InChl
InChI=1S/C21H24Cl2N6O2S/c1-13-20(14(2)28(3)26-13)27-32(30,31)21-17(22)10-16(11-18(21)23)15-4-5-25-19(12-15)29-8-6-24-7-9-29/h4-5,10-12,24,27H,6-9H2,1-3H3
4.3 InChlKey
XMBSZPZJLPTFMV-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C(=NN1C)C)NS(=O)(=O)C2=C(C=C(C=C2Cl)C3=CC(=NC=C3)N4CCNCC4)Cl
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
