3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 43 0 1 0 0 0 0 0999 V2000
-1.5442 -1.9151 -2.1803 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.8634 -4.1644 -0.0810 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.0495 -0.3407 0.5992 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.0939 -0.7624 -0.3161 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3241 -0.2963 2.0236 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4182 1.1805 0.0881 N 0 0 1 0 0 0 0 0 0 0 0 0
2.0726 2.4609 0.5133 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3872 2.2481 -0.2680 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2383 1.7198 0.8108 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9006 1.9351 -0.1751 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6622 2.1022 0.5579 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6909 2.1807 -1.7613 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1749 2.6627 -0.4167 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6727 -1.4295 0.3634 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5528 1.3431 -1.0837 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3645 3.2607 0.3277 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4747 -2.0933 -0.8362 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1986 -1.5921 1.4294 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6232 -2.9423 -0.9746 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2965 -2.4412 1.2909 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5088 -3.1165 0.0889 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9644 3.2390 -0.0642 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0809 1.0492 1.6110 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4922 2.6566 1.3227 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5797 2.6248 -0.9655 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1015 0.9659 -0.6418 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2861 2.9927 0.4110 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2899 1.2554 0.2709 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4477 2.0481 1.6301 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7710 2.2829 -2.3474 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3698 2.9883 -2.0548 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1566 1.2319 -2.0453 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8373 3.3423 0.9689 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8808 3.3797 -1.1940 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5090 1.4440 -1.6106 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6706 0.5349 -0.3524 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8235 1.0306 -1.8377 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0995 4.2177 0.7911 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1980 3.4464 -0.3585 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7225 2.5899 1.1169 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0543 -1.0903 2.3809 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7908 -3.4705 -1.9110 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9773 -2.5690 2.1286 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
2 21 1 0 0 0 0
3 4 2 0 0 0 0
3 5 2 0 0 0 0
3 6 1 0 0 0 0
3 14 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
7 10 1 0 0 0 0
7 13 1 0 0 0 0
7 33 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
8 22 1 0 0 0 0
9 10 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
13 34 1 0 0 0 0
14 17 2 0 0 0 0
14 18 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 19 1 0 0 0 0
18 20 2 0 0 0 0
18 41 1 0 0 0 0
19 21 2 0 0 0 0
19 42 1 0 0 0 0
20 21 1 0 0 0 0
20 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2,4-dichloro-N-propan-2-yl-N-[2-(propan-2-ylamino)ethyl]benzenesulfonamide
4.2 InChl
InChI=1S/C14H22Cl2N2O2S/c1-10(2)17-7-8-18(11(3)4)21(19,20)14-6-5-12(15)9-13(14)16/h5-6,9-11,17H,7-8H2,1-4H3
4.3 InChlKey
IHYZMEAZAIFMTN-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)NCCN(C(C)C)S(=O)(=O)C1=C(C=C(C=C1)Cl)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
