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
5.6658 -1.7427 0.4095 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.7765 -1.3663 0.5700 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4404 1.1282 -0.0737 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0730 -2.9985 -0.0252 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0316 -1.4147 0.0290 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6291 1.2609 0.9171 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3134 -0.0940 -0.0522 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5234 -1.6218 2.1073 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0769 0.2394 0.2718 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9560 0.0505 -0.9779 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4195 0.3316 -0.7358 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1163 1.6718 0.8046 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4921 -1.5348 -0.1188 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2690 -0.6964 -0.3270 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6212 -0.4367 -0.1031 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9222 1.6196 -0.9206 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9341 -1.8820 -0.4525 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1237 0.8514 -0.2878 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2741 1.8795 -0.6965 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0390 -0.9854 0.1968 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4631 0.3318 0.3726 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9021 -1.9271 -0.3633 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8629 2.4733 -0.2880 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7505 0.7072 -0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1894 -1.5517 -0.7473 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6138 -0.2346 -0.5712 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8025 2.6130 0.4973 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4706 3.3283 0.5758 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4390 -0.4070 1.0829 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5994 0.6998 -1.7900 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8822 -0.9682 -1.3755 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9384 0.2816 0.6611 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5880 1.8026 1.6348 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1050 1.9262 1.1985 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1435 2.3991 0.0275 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2398 -1.9825 0.8506 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8590 -1.9959 -0.8817 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8631 -1.6935 -0.1766 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2720 2.4286 -1.2432 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1995 -1.4689 -1.4351 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0523 -2.9708 -0.4909 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5910 2.9034 -0.8614 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3361 -1.2741 2.6306 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9984 -2.3576 2.5956 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5884 -2.9586 -0.4987 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7406 2.7739 -1.3342 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3756 3.1659 0.4067 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9358 2.5111 -0.0716 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1323 1.7133 0.1344 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8628 -2.2856 -1.1803 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6188 0.0552 -0.8637 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5248 3.1047 1.1583 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1490 2.6787 -0.5417 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5730 4.3794 0.2916 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7414 2.8542 -0.0888 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0609 3.2739 1.5897 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 8 1 0 0 0 0
1 15 1 0 0 0 0
2 17 1 0 0 0 0
2 20 1 0 0 0 0
3 18 1 0 0 0 0
3 23 1 0 0 0 0
6 21 1 0 0 0 0
6 27 1 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
7 32 1 0 0 0 0
8 43 1 0 0 0 0
8 44 1 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 29 1 0 0 0 0
10 11 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 14 2 0 0 0 0
11 16 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 17 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 15 1 0 0 0 0
14 38 1 0 0 0 0
15 18 2 0 0 0 0
16 19 2 0 0 0 0
16 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 19 1 0 0 0 0
19 42 1 0 0 0 0
20 21 1 0 0 0 0
20 22 2 0 0 0 0
21 24 2 0 0 0 0
22 25 1 0 0 0 0
22 45 1 0 0 0 0
23 46 1 0 0 0 0
23 47 1 0 0 0 0
23 48 1 0 0 0 0
24 26 1 0 0 0 0
24 49 1 0 0 0 0
25 26 2 0 0 0 0
25 50 1 0 0 0 0
26 51 1 0 0 0 0
27 28 1 0 0 0 0
27 52 1 0 0 0 0
27 53 1 0 0 0 0
28 54 1 0 0 0 0
28 55 1 0 0 0 0
28 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-[(2R)-2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2-methoxybenzenesulfonamide
4.2 InChl
InChI=1S/C20H28N2O5S/c1-4-26-17-7-5-6-8-18(17)27-12-11-22-15(2)13-16-9-10-19(25-3)20(14-16)28(21,23)24/h5-10,14-15,22H,4,11-13H2,1-3H3,(H2,21,23,24)/t15-/m1/s1
4.3 InChlKey
DRHKJLXJIQTDTD-OAHLLOKOSA-N
4.4 Canonical SMILES
CCOC1=CC=CC=C1OCCNC(C)CC2=CC(=C(C=C2)OC)S(=O)(=O)N
4.5 lsomeric SMILES
CCOC1=CC=CC=C1OCCN[C@H](C)CC2=CC(=C(C=C2)OC)S(=O)(=O)N
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
