3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 52 0 0 0 0 0 0 0999 V2000
-3.1044 -1.3607 -0.3252 S 0 0 0 0 0 0 0 0 0 0 0 0
3.0869 -1.3673 0.3253 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.0886 -1.7411 0.6369 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0620 -1.8610 -1.6858 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0563 -1.7211 -0.6333 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0309 -1.8671 1.6873 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2434 0.3367 -0.3833 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2621 0.3308 0.3815 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6898 -1.7970 0.3518 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6559 -1.8388 -0.3533 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7760 2.4937 0.7281 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8273 2.4850 -0.7312 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3731 1.0902 0.8845 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4039 1.0798 -0.8800 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3329 2.4924 0.3518 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3668 2.4878 -0.3512 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8061 -1.2391 -0.5188 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8021 -3.3071 0.4998 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7868 -1.3049 0.5132 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7340 -3.3513 -0.4994 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9625 2.4899 -0.9929 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3873 2.4876 -1.3445 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3535 2.4925 1.3451 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9963 2.4901 0.9935 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7446 -1.3516 1.3513 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7188 -1.3964 -1.3537 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4333 1.1732 1.1438 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8588 0.5627 1.6948 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4657 1.1482 -1.1374 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8877 0.5578 -1.6928 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3471 3.0513 -0.0264 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9144 3.0480 1.6652 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3951 3.0423 0.0255 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9629 3.0371 -1.6698 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7573 0.7449 -1.1746 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7826 0.7270 1.1748 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7418 -1.6081 -1.5480 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7981 -0.1463 -0.5557 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7831 -1.5363 -0.1218 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7266 -3.8122 -0.4692 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0060 -3.7011 1.1403 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7608 -3.5834 0.9510 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7171 -1.6706 1.5433 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8040 -0.2121 0.5483 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7558 -1.6248 0.1142 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6502 -3.8534 0.4705 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9275 -3.7284 -1.1371 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6850 -3.6494 -0.9530 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7141 2.4926 -1.7779 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6639 2.4841 -2.3954 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6293 2.4926 2.3963 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7482 2.4933 1.7781 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 2 0 0 0 0
1 4 2 0 0 0 0
1 7 1 0 0 0 0
1 9 1 0 0 0 0
2 5 2 0 0 0 0
2 6 2 0 0 0 0
2 8 1 0 0 0 0
2 10 1 0 0 0 0
7 13 1 0 0 0 0
7 35 1 0 0 0 0
8 14 1 0 0 0 0
8 36 1 0 0 0 0
9 17 1 0 0 0 0
9 18 1 0 0 0 0
9 25 1 0 0 0 0
10 19 1 0 0 0 0
10 20 1 0 0 0 0
10 26 1 0 0 0 0
11 13 1 0 0 0 0
11 15 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 14 1 0 0 0 0
12 16 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 27 1 0 0 0 0
13 28 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
15 21 2 0 0 0 0
15 23 1 0 0 0 0
16 22 2 0 0 0 0
16 24 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
21 22 1 0 0 0 0
21 49 1 0 0 0 0
22 50 1 0 0 0 0
23 24 2 0 0 0 0
23 51 1 0 0 0 0
24 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[2-[4-[2-(propan-2-ylsulfonylamino)ethyl]phenyl]ethyl]propane-2-sulfonamide
4.2 InChl
InChI=1S/C16H28N2O4S2/c1-13(2)23(19,20)17-11-9-15-5-7-16(8-6-15)10-12-18-24(21,22)14(3)4/h5-8,13-14,17-18H,9-12H2,1-4H3
4.3 InChlKey
FHLGMMYEKXPVSC-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)S(=O)(=O)NCCC1=CC=C(C=C1)CCNS(=O)(=O)C(C)C
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
