3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
70 73 0 0 0 0 0 0 0999 V2000
-1.9862 2.5754 2.2963 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.3554 1.5058 3.2147 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9005 3.9425 2.7921 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2110 1.2531 -0.2074 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8067 0.0543 -1.1955 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.3675 -2.2081 -2.1151 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0551 2.5447 0.9633 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5603 -0.8257 0.7795 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1090 2.2630 -0.7351 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6194 2.7380 -2.1068 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5365 1.7112 -0.8073 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7995 1.6821 -3.1978 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7103 0.6597 -1.9034 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2367 1.1748 -3.2589 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9937 1.5450 0.3803 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8827 0.2223 -2.1806 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0875 -1.0855 -0.3130 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6171 1.2779 -0.4193 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0868 -1.0638 -2.9851 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2961 -2.3639 -1.1287 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1721 0.5298 0.8701 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2208 1.3089 0.1851 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5914 2.8769 0.4797 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4542 2.1783 1.5587 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0518 0.8465 1.4593 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3675 3.1936 1.0690 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7509 -1.8972 1.2673 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4430 -3.2163 1.0626 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2460 -3.9316 -0.1185 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2820 -3.7245 2.0542 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8881 -5.1554 -0.3081 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9241 -4.9481 1.8647 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7271 -5.6637 0.6835 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1668 3.1146 -0.0466 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5684 3.0443 -2.0887 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1937 3.6296 -2.3911 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2286 2.5400 -1.0052 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8280 1.2793 0.1579 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5202 2.1076 -4.1685 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1208 0.8403 -3.0143 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1593 -0.2519 -1.6443 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7671 0.3763 -1.9704 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8958 1.9865 -3.5908 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3146 0.3759 -4.0048 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4494 0.2839 -0.3680 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8228 0.5036 -1.6868 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6263 1.0265 -2.8809 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2536 -1.2680 0.3726 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9786 -0.8954 0.3008 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7078 2.1557 -1.0740 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3880 1.3961 0.3538 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9297 -0.9283 -3.6717 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2024 -1.2706 -3.6011 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3634 -2.6502 -1.6313 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5586 -3.1840 -0.4512 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0598 0.4479 0.8390 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4648 1.2883 -0.6080 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1814 3.7129 0.1209 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4383 -3.0550 -2.6780 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7110 0.0746 1.8433 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0707 4.2369 1.1298 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2094 3.4218 0.4503 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4649 -1.0383 0.3793 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2183 -1.9239 0.7525 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5410 -1.7782 2.3383 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5964 -3.5453 -0.8994 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4454 -3.1758 2.9780 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7352 -5.7122 -1.2280 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5779 -5.3437 2.6364 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2273 -6.6163 0.5359 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 7 1 0 0 0 0
1 24 1 0 0 0 0
4 9 1 0 0 0 0
4 15 1 0 0 0 0
4 45 1 0 0 0 0
5 16 1 0 0 0 0
5 17 1 0 0 0 0
5 18 1 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
6 59 1 0 0 0 0
7 22 1 0 0 0 0
7 62 1 0 0 0 0
8 21 1 0 0 0 0
8 27 1 0 0 0 0
8 63 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 34 1 0 0 0 0
10 12 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 13 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 14 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 14 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 21 2 0 0 0 0
15 23 1 0 0 0 0
16 19 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 20 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
18 22 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
19 52 1 0 0 0 0
19 53 1 0 0 0 0
20 54 1 0 0 0 0
20 55 1 0 0 0 0
21 25 1 0 0 0 0
22 56 1 0 0 0 0
22 57 1 0 0 0 0
23 26 2 0 0 0 0
23 58 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
25 60 1 0 0 0 0
26 61 1 0 0 0 0
27 28 1 0 0 0 0
27 64 1 0 0 0 0
27 65 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
29 31 1 0 0 0 0
29 66 1 0 0 0 0
30 32 2 0 0 0 0
30 67 1 0 0 0 0
31 33 2 0 0 0 0
31 68 1 0 0 0 0
32 33 1 0 0 0 0
32 69 1 0 0 0 0
33 70 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(benzylamino)-4-(cyclohexylamino)-N-(2-piperazin-1-ylethyl)benzenesulfonamide
4.2 InChl
InChI=1S/C25H37N5O2S/c31-33(32,28-15-18-30-16-13-26-14-17-30)23-11-12-24(29-22-9-5-2-6-10-22)25(19-23)27-20-21-7-3-1-4-8-21/h1,3-4,7-8,11-12,19,22,26-29H,2,5-6,9-10,13-18,20H2
4.3 InChlKey
HSYSVXKJIVUNBR-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CCC(CC1)NC2=C(C=C(C=C2)S(=O)(=O)NCCN3CCNCC3)NCC4=CC=CC=C4
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
