3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
67 69 0 1 0 0 0 0 0999 V2000
2.6790 -1.6345 1.3128 S 0 0 0 0 0 0 0 0 0 0 0 0
-6.6179 1.7423 -1.3444 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1802 -1.4903 0.5636 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9741 -1.0696 2.6259 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1406 -2.9890 1.0248 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2059 -4.0080 -1.0892 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2856 -0.5514 0.0953 N 0 0 1 0 0 0 0 0 0 0 0 0
-5.0987 -0.0954 0.2788 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9240 1.0491 0.8781 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7164 0.2409 -1.1671 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8604 -0.3820 1.1234 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0869 1.4112 -0.0379 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9470 0.6480 -1.9683 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4602 -1.1005 -1.2752 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8049 -0.6881 -1.8865 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8174 -1.5325 0.7261 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9482 -1.5950 1.0860 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0037 -2.1459 -0.2265 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8197 0.8188 0.1814 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3790 -2.1771 -0.0466 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2481 -0.9506 1.8587 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1347 -0.9818 2.0388 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9939 -1.1793 -1.0596 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9370 -1.1409 -3.3413 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5963 -2.7738 -1.4448 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5889 1.1733 -0.3710 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6025 1.7824 0.8173 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9236 3.4553 0.3484 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1410 2.4916 -0.2876 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1545 3.1007 0.9007 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4438 4.8643 0.4384 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8918 5.7078 -0.7525 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7184 -1.0025 0.2543 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3001 0.7736 1.8696 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2822 1.9309 1.0012 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0005 1.0727 -1.1681 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2335 -0.6116 -1.6551 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1576 -0.6267 2.1500 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2370 0.5222 1.1361 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8108 0.5908 -0.1067 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6143 2.2847 0.3584 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6483 0.9686 -2.9715 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6441 -0.1904 -2.0829 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4194 -2.1948 -1.2605 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6401 -0.7826 -1.9286 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8534 0.4091 -1.8935 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0082 -2.6633 -0.7872 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8452 -0.4887 2.6394 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5499 -0.5235 2.9315 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9982 -2.2722 -0.9874 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9397 -0.8674 -1.5157 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9705 -0.7723 -0.0437 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9122 -2.2331 -3.4176 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8792 -0.7909 -3.7759 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1187 -0.7395 -3.9482 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9674 0.4547 -0.8945 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5632 1.5152 1.2496 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3462 -2.1176 -1.8980 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8332 -2.9721 -2.2055 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1831 2.7565 -0.7276 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7745 3.8425 1.3972 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3488 4.8833 0.5062 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8054 5.3243 1.3666 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5862 -4.3826 -1.9020 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5085 5.2993 -1.6937 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9842 5.7462 -0.8220 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5211 6.7326 -0.6503 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 7 1 0 0 0 0
1 17 1 0 0 0 0
2 12 1 0 0 0 0
2 13 1 0 0 0 0
3 11 1 0 0 0 0
3 16 1 0 0 0 0
6 25 1 0 0 0 0
6 64 1 0 0 0 0
7 14 1 0 0 0 0
7 19 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 33 1 0 0 0 0
9 12 1 0 0 0 0
9 34 1 0 0 0 0
9 35 1 0 0 0 0
10 13 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 15 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
15 23 1 0 0 0 0
15 24 1 0 0 0 0
15 46 1 0 0 0 0
16 18 2 0 0 0 0
16 21 1 0 0 0 0
17 20 2 0 0 0 0
17 22 1 0 0 0 0
18 20 1 0 0 0 0
18 25 1 0 0 0 0
19 26 2 0 0 0 0
19 27 1 0 0 0 0
20 47 1 0 0 0 0
21 22 2 0 0 0 0
21 48 1 0 0 0 0
22 49 1 0 0 0 0
23 50 1 0 0 0 0
23 51 1 0 0 0 0
23 52 1 0 0 0 0
24 53 1 0 0 0 0
24 54 1 0 0 0 0
24 55 1 0 0 0 0
25 58 1 0 0 0 0
25 59 1 0 0 0 0
26 29 1 0 0 0 0
26 56 1 0 0 0 0
27 30 2 0 0 0 0
27 57 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
28 31 1 0 0 0 0
29 60 1 0 0 0 0
30 61 1 0 0 0 0
31 32 1 0 0 0 0
31 62 1 0 0 0 0
31 63 1 0 0 0 0
32 65 1 0 0 0 0
32 66 1 0 0 0 0
32 67 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(4-ethylphenyl)-3-(hydroxymethyl)-N-(2-methylpropyl)-4-(oxan-4-ylmethoxy)benzenesulfonamide
4.2 InChl
InChI=1S/C25H35NO5S/c1-4-20-5-7-23(8-6-20)26(16-19(2)3)32(28,29)24-9-10-25(22(15-24)17-27)31-18-21-11-13-30-14-12-21/h5-10,15,19,21,27H,4,11-14,16-18H2,1-3H3
4.3 InChlKey
LZLBRISQTJVZNP-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC1=CC=C(C=C1)N(CC(C)C)S(=O)(=O)C2=CC(=C(C=C2)OCC3CCOCC3)CO
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
