3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
71 74 0 1 0 0 0 0 0999 V2000
5.0482 -5.8002 -0.2647 Br 0 0 0 0 0 0 0 0 0 0 0 0
2.8493 2.6502 -0.1538 S 0 0 0 0 0 0 0 0 0 0 0 0
-6.7275 -1.1211 1.1420 S 0 0 0 0 0 0 0 0 0 0 0 0
3.4004 3.4210 -1.2531 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5701 2.5854 1.1042 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5582 -2.1289 1.7871 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1224 -0.0645 1.9401 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4935 1.0519 -0.6950 N 0 0 2 0 0 0 0 0 0 0 0 0
3.5909 0.0516 -0.6699 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6325 0.9021 -1.8955 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2419 3.3070 0.1952 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5727 -0.7241 0.6443 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4297 2.6931 1.1486 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7866 4.4355 -0.4865 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3538 0.1730 -1.5916 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6503 -1.7777 0.7242 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8378 3.2080 1.4207 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4810 4.9503 -0.2146 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2933 4.3366 0.7392 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8430 0.8807 -1.4797 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3641 -1.2115 -1.4214 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8833 1.4820 1.8968 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6270 5.1188 -1.5158 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0193 -1.1805 -1.0270 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0295 0.2039 -1.1974 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8225 -1.8882 -1.1391 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3953 -3.0730 0.2740 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9021 -1.4550 1.2482 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6483 4.8878 1.0286 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2504 -1.8826 -0.7345 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2681 -1.2430 -0.0267 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3922 -4.0458 0.3477 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8989 -2.4279 1.3220 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4540 -1.9210 0.2552 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4186 -3.2002 -1.1606 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6441 -3.7233 0.8719 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6222 -3.2387 -0.1707 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6044 -3.8781 -0.8786 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7264 -0.3538 -0.1139 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5522 0.5640 -0.8018 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5193 -0.6515 -1.5075 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1600 0.3953 -2.7131 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3948 1.8875 -2.3142 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6789 -0.0416 1.4961 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5950 -1.2026 0.7845 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4763 2.7339 2.1625 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8425 5.8303 -0.7414 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8734 1.9546 -1.6363 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2881 -1.7765 -1.5057 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8134 1.6552 2.4417 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9656 0.6074 1.2523 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1500 1.2093 2.6663 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1038 6.0082 -1.8932 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7746 4.4979 -2.4046 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5539 5.5184 -1.0927 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9414 0.7931 -1.1551 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7604 -2.9620 -0.9854 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4185 -3.3193 -0.1362 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1131 -0.4486 1.6000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5894 5.6257 1.8348 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0775 5.3686 0.1430 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3414 4.0943 1.3285 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1494 -0.2258 0.3359 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8738 -2.1765 1.7294 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6675 -3.7285 -1.7412 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4319 -4.4693 0.9360 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5405 -3.7829 0.0311 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7393 -4.9012 -1.2175 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5461 0.1726 0.3798 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1118 0.3550 -0.6721 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1241 -1.1272 -0.7737 H 0 0 0 0 0 0 0 0 0 0 0 0
1 32 1 0 0 0 0
2 4 2 0 0 0 0
2 5 2 0 0 0 0
2 8 1 0 0 0 0
2 11 1 0 0 0 0
3 6 2 0 0 0 0
3 7 2 0 0 0 0
3 34 1 0 0 0 0
3 39 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
9 12 1 0 0 0 0
9 40 1 0 0 0 0
9 41 1 0 0 0 0
10 15 1 0 0 0 0
10 42 1 0 0 0 0
10 43 1 0 0 0 0
11 13 2 0 0 0 0
11 14 1 0 0 0 0
12 16 1 0 0 0 0
12 44 1 0 0 0 0
12 45 1 0 0 0 0
13 17 1 0 0 0 0
13 22 1 0 0 0 0
14 18 2 0 0 0 0
14 23 1 0 0 0 0
15 20 2 0 0 0 0
15 21 1 0 0 0 0
16 27 2 0 0 0 0
16 28 1 0 0 0 0
17 19 2 0 0 0 0
17 46 1 0 0 0 0
18 19 1 0 0 0 0
18 47 1 0 0 0 0
19 29 1 0 0 0 0
20 25 1 0 0 0 0
20 48 1 0 0 0 0
21 26 2 0 0 0 0
21 49 1 0 0 0 0
22 50 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
23 53 1 0 0 0 0
23 54 1 0 0 0 0
23 55 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
24 30 1 0 0 0 0
25 56 1 0 0 0 0
26 57 1 0 0 0 0
27 32 1 0 0 0 0
27 58 1 0 0 0 0
28 33 2 0 0 0 0
28 59 1 0 0 0 0
29 60 1 0 0 0 0
29 61 1 0 0 0 0
29 62 1 0 0 0 0
30 31 2 0 0 0 0
30 35 1 0 0 0 0
31 34 1 0 0 0 0
31 63 1 0 0 0 0
32 36 2 0 0 0 0
33 36 1 0 0 0 0
33 64 1 0 0 0 0
34 37 2 0 0 0 0
35 38 2 0 0 0 0
35 65 1 0 0 0 0
36 66 1 0 0 0 0
37 38 1 0 0 0 0
37 67 1 0 0 0 0
38 68 1 0 0 0 0
39 69 1 0 0 0 0
39 70 1 0 0 0 0
39 71 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[2-(3-bromophenyl)ethyl]-2,4,6-trimethyl-N-[[4-(3-methylsulfonylphenyl)phenyl]methyl]benzenesulfonamide
4.2 InChl
InChI=1S/C31H32BrNO4S2/c1-22-17-23(2)31(24(3)18-22)39(36,37)33(16-15-25-7-5-9-29(32)19-25)21-26-11-13-27(14-12-26)28-8-6-10-30(20-28)38(4,34)35/h5-14,17-20H,15-16,21H2,1-4H3
4.3 InChlKey
FYQFEJFTCLKXTQ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=C(C(=C1)C)S(=O)(=O)N(CCC2=CC(=CC=C2)Br)CC3=CC=C(C=C3)C4=CC(=CC=C4)S(=O)(=O)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
