3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 61 0 1 0 0 0 0 0999 V2000
0.4529 -1.6128 0.0136 S 0 0 0 0 0 0 0 0 0 0 0 0
6.4121 2.1214 0.6459 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1732 -2.8319 -0.3329 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4449 -1.6352 1.1617 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5565 -1.3740 1.4368 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2770 2.4815 -1.0999 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9480 1.2813 0.7545 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3270 0.0510 0.1615 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4246 -1.0681 -1.3732 N 0 0 2 0 0 0 0 0 0 0 0 0
5.7892 -1.2479 -0.2880 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2579 -1.2628 0.0812 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6660 0.1917 -0.0418 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9419 0.3544 0.3169 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4060 0.9408 0.3288 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6290 -0.3423 0.2702 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9834 -0.6392 0.1172 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2332 0.9479 0.6226 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5461 1.6446 0.6695 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7556 -1.6758 -1.6268 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1917 1.9415 0.8222 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8699 -0.8905 -0.9940 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3378 -0.8556 -2.6296 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2085 1.2986 0.7961 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0641 0.4467 -1.3403 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7097 -1.4984 -0.0608 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7436 -0.7690 0.5263 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0980 1.1761 -0.7532 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9377 0.5683 0.1802 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2898 -2.7434 1.7342 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3751 3.0258 -2.0613 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6445 1.9751 1.9625 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6446 -1.3167 -1.3717 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2800 -2.0713 0.2200 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8492 -1.9293 -0.5526 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3779 -1.5905 1.1215 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9374 0.4485 -1.0707 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4856 0.4436 0.6356 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2738 -1.6424 -0.1711 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2339 2.4616 0.8384 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7469 -2.7137 -1.2709 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9578 -1.7459 -2.7033 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9010 2.9521 1.0969 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2526 -0.2881 -2.4451 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2615 -0.2705 -3.3348 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5926 -1.8155 -3.0879 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7430 1.2069 -0.1475 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6869 0.7117 1.5826 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3210 2.3463 1.1011 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3879 0.8635 -2.0788 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5115 -2.5393 0.1708 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0307 -3.0616 2.4752 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3047 -2.8720 2.1957 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4266 -3.3820 0.8548 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6617 4.0714 -2.2155 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4680 2.5254 -3.0312 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3442 3.0312 -1.6906 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5470 2.4955 2.2946 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8559 2.7154 1.7942 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3386 1.2724 2.7440 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 2 0 0 0 0
1 4 2 0 0 0 0
1 9 1 0 0 0 0
1 15 1 0 0 0 0
2 14 2 0 0 0 0
5 26 1 0 0 0 0
5 29 1 0 0 0 0
6 27 1 0 0 0 0
6 30 1 0 0 0 0
7 28 1 0 0 0 0
7 31 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
9 19 1 0 0 0 0
9 22 1 0 0 0 0
10 11 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 12 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 14 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 16 2 0 0 0 0
13 18 1 0 0 0 0
15 16 1 0 0 0 0
15 17 2 0 0 0 0
16 38 1 0 0 0 0
17 20 1 0 0 0 0
17 23 1 0 0 0 0
18 20 2 0 0 0 0
18 39 1 0 0 0 0
19 21 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
20 42 1 0 0 0 0
21 24 2 0 0 0 0
21 25 1 0 0 0 0
22 43 1 0 0 0 0
22 44 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 27 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 28 1 0 0 0 0
27 28 2 0 0 0 0
29 51 1 0 0 0 0
29 52 1 0 0 0 0
29 53 1 0 0 0 0
30 54 1 0 0 0 0
30 55 1 0 0 0 0
30 56 1 0 0 0 0
31 57 1 0 0 0 0
31 58 1 0 0 0 0
31 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N,2-dimethyl-5-(2-oxopyrrolidin-1-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]benzenesulfonamide
4.2 InChl
InChI=1S/C22H28N2O6S/c1-15-8-9-17(24-10-6-7-21(24)25)13-20(15)31(26,27)23(2)14-16-11-18(28-3)22(30-5)19(12-16)29-4/h8-9,11-13H,6-7,10,14H2,1-5H3
4.3 InChlKey
ZFHGOQJHMBLBRW-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C=C(C=C1)N2CCCC2=O)S(=O)(=O)N(C)CC3=CC(=C(C(=C3)OC)OC)OC
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
