3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
67 70 0 0 0 0 0 0 0999 V2000
3.6920 -3.1680 0.3674 S 0 0 0 0 0 0 0 0 0 0 0 0
1.3661 1.6522 2.4817 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0879 -3.4460 0.0469 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1967 -3.5344 1.6899 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7422 2.6119 -0.4476 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1996 1.2096 0.8034 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8146 0.2202 0.4232 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6874 -3.9108 -0.8294 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4113 3.2070 -1.7401 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8228 3.6209 0.6058 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9871 4.6309 -1.3878 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8190 4.9442 -0.1563 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5641 0.6326 -0.4932 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3122 1.8390 1.5080 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7046 -0.3734 -0.3347 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4565 0.8478 1.7056 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9512 1.2645 -0.2465 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1552 0.5389 0.6375 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0682 1.1813 1.3853 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1006 -0.3184 0.3000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9775 0.6259 -0.9425 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3814 -0.8228 0.8285 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4078 -1.4614 0.1326 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0201 0.1342 -0.6780 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2057 -0.7371 -0.7529 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5346 -1.3533 1.1627 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2972 -0.4163 -0.7860 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5990 1.2263 -1.6104 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8118 -1.9039 1.0547 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6930 -1.4354 0.0805 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2597 0.0657 -1.8214 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2269 -3.6520 -0.7570 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1812 -3.9198 -2.2299 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6026 2.6694 -2.2459 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2944 3.2184 -2.3886 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9423 3.6056 1.2506 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7254 3.5153 1.2161 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1566 5.3336 -2.2082 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9206 4.6514 -1.1323 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4120 5.7690 0.4353 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8412 5.2076 -0.4541 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2842 0.1510 -0.9837 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8807 1.4649 -1.1336 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6430 2.6876 0.8970 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9895 2.2354 2.4760 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0403 -0.6890 -1.3296 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3466 -1.2659 0.1937 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1564 0.0710 2.4199 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3160 1.3816 2.1291 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6114 1.1756 -1.6337 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7496 -1.3785 1.5170 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0069 -1.2151 -1.3094 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8631 -1.7401 1.9267 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3031 0.8013 -2.5751 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7594 1.8145 -1.2272 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4053 1.9493 -1.7716 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1194 -2.6982 1.7284 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6845 -1.8750 0.0106 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1484 -0.5732 -1.8741 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5993 1.0796 -1.5869 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8042 0.0525 -2.8171 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6896 -4.4417 -1.2917 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9771 -2.6876 -1.2081 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8813 -3.6723 0.2803 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5852 -4.6167 -2.8278 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2175 -4.2657 -2.2702 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1075 -2.9233 -2.6734 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 8 1 0 0 0 0
1 23 1 0 0 0 0
2 19 2 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
5 17 1 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
6 19 1 0 0 0 0
7 15 1 0 0 0 0
7 16 1 0 0 0 0
7 20 1 0 0 0 0
8 32 1 0 0 0 0
8 33 1 0 0 0 0
9 11 1 0 0 0 0
9 34 1 0 0 0 0
9 35 1 0 0 0 0
10 12 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 12 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 15 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 16 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
15 46 1 0 0 0 0
15 47 1 0 0 0 0
16 48 1 0 0 0 0
16 49 1 0 0 0 0
17 18 2 0 0 0 0
17 21 1 0 0 0 0
18 19 1 0 0 0 0
18 22 1 0 0 0 0
20 24 1 0 0 0 0
20 26 2 0 0 0 0
21 25 2 0 0 0 0
21 50 1 0 0 0 0
22 23 2 0 0 0 0
22 51 1 0 0 0 0
23 25 1 0 0 0 0
24 27 2 0 0 0 0
24 28 1 0 0 0 0
25 52 1 0 0 0 0
26 29 1 0 0 0 0
26 53 1 0 0 0 0
27 30 1 0 0 0 0
27 31 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
29 30 2 0 0 0 0
29 57 1 0 0 0 0
30 58 1 0 0 0 0
31 59 1 0 0 0 0
31 60 1 0 0 0 0
31 61 1 0 0 0 0
32 62 1 0 0 0 0
32 63 1 0 0 0 0
32 64 1 0 0 0 0
33 65 1 0 0 0 0
33 66 1 0 0 0 0
33 67 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-N,N-dimethyl-4-pyrrolidin-1-ylbenzenesulfonamide
4.2 InChl
InChI=1S/C25H34N4O3S/c1-19-8-7-9-23(20(19)2)28-14-16-29(17-15-28)25(30)22-18-21(33(31,32)26(3)4)10-11-24(22)27-12-5-6-13-27/h7-11,18H,5-6,12-17H2,1-4H3
4.3 InChlKey
VRSJAHQGJHDACS-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C(=CC=C1)N2CCN(CC2)C(=O)C3=C(C=CC(=C3)S(=O)(=O)N(C)C)N4CCCC4)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
