3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 57 0 1 0 0 0 0 0999 V2000
0.7787 -2.9475 -0.6362 S 0 0 0 0 0 0 0 0 0 0 0 0
5.3516 0.3437 0.5875 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.0080 1.7306 -0.3653 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6158 -4.0731 -1.0075 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5537 -1.8583 -1.5658 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7661 0.6531 0.6826 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5908 0.0022 1.7730 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8293 1.9743 -0.3593 N 0 0 2 0 0 0 0 0 0 0 0 0
-0.7133 -3.5559 -0.0278 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5779 1.6008 -0.2998 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4984 1.5804 0.8800 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0071 0.1408 0.7941 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9441 3.1141 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8768 -0.8335 0.5774 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6384 2.6576 0.5089 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8138 2.2978 -1.3912 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2257 -1.4009 1.6728 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4815 -1.1666 -0.7181 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7842 -2.6343 0.1771 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1794 -2.3013 1.4727 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4352 -2.0669 -0.9184 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3620 1.6998 -0.3495 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1507 1.6345 -0.3169 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0650 1.3513 -1.5028 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0534 2.0157 0.8201 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4593 1.3186 -1.4865 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4477 1.9829 0.8364 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4684 -2.2605 0.8527 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1939 -0.9995 -0.5680 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8206 1.6342 1.7398 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3317 2.2557 1.1152 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5241 -0.1102 1.7297 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7643 0.0171 0.0112 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4266 3.8860 0.4902 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6865 3.5800 -1.0829 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0261 3.5591 0.6450 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7877 2.1919 1.4883 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4596 1.4457 -1.6237 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4497 3.1440 -1.1058 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3106 2.5539 -2.3309 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5224 -1.1471 2.6870 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9853 -0.7425 -1.5822 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6778 -2.7355 2.3337 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1481 -2.3268 -1.9339 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6258 -4.2647 0.7129 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5313 1.1048 -2.4165 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5448 2.2666 1.7461 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9964 1.0438 -2.3905 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9724 2.2378 1.7535 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0110 1.8253 -1.2058 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4719 -1.8997 0.6280 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8470 -1.4288 1.1880 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5226 -3.0423 1.6126 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7150 -0.7346 -1.4903 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1401 -1.1964 -0.7621 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6581 -1.8823 -0.1227 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 2 0 0 0 0
1 5 2 0 0 0 0
1 9 1 0 0 0 0
1 28 1 0 0 0 0
2 6 2 0 0 0 0
2 7 2 0 0 0 0
2 10 1 0 0 0 0
2 29 1 0 0 0 0
3 15 1 0 0 0 0
3 22 1 0 0 0 0
8 11 1 0 0 0 0
8 13 1 0 0 0 0
8 16 1 0 0 0 0
9 19 1 0 0 0 0
9 45 1 0 0 0 0
10 23 1 0 0 0 0
10 50 1 0 0 0 0
11 12 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 14 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 15 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 17 2 0 0 0 0
14 18 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 20 1 0 0 0 0
17 41 1 0 0 0 0
18 21 2 0 0 0 0
18 42 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
20 43 1 0 0 0 0
21 44 1 0 0 0 0
22 24 2 0 0 0 0
22 25 1 0 0 0 0
23 26 2 0 0 0 0
23 27 1 0 0 0 0
24 26 1 0 0 0 0
24 46 1 0 0 0 0
25 27 2 0 0 0 0
25 47 1 0 0 0 0
26 48 1 0 0 0 0
27 49 1 0 0 0 0
28 51 1 0 0 0 0
28 52 1 0 0 0 0
28 53 1 0 0 0 0
29 54 1 0 0 0 0
29 55 1 0 0 0 0
29 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[4-[2-[2-[4-(methanesulfonamido)phenoxy]ethyl-methylamino]ethyl]phenyl]methanesulfonamide
4.2 InChl
InChI=1S/C19H27N3O5S2/c1-22(13-12-16-4-6-17(7-5-16)20-28(2,23)24)14-15-27-19-10-8-18(9-11-19)21-29(3,25)26/h4-11,20-21H,12-15H2,1-3H3
4.3 InChlKey
IXTMWRCNAAVVAI-UHFFFAOYSA-N
4.4 Canonical SMILES
CN(CCC1=CC=C(C=C1)NS(=O)(=O)C)CCOC2=CC=C(C=C2)NS(=O)(=O)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
