3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 64 0 1 0 0 0 0 0999 V2000
4.5936 -0.5757 0.5704 S 0 0 0 0 0 0 0 0 0 0 0 0
4.6678 -0.4567 2.0141 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7816 -0.8960 -0.1974 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1733 -0.6885 -1.6953 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1811 1.3734 -0.2425 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8908 0.8232 -0.0789 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4912 0.4886 0.2428 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5558 1.2699 -0.7447 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5626 1.2819 0.4211 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8297 2.4054 -1.7446 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7221 2.6650 1.0638 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9598 3.7761 -1.0807 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9962 3.7647 0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0859 0.3234 0.7479 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7799 1.2731 -1.3480 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4991 0.4544 1.3216 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2155 1.4368 -0.8440 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8266 0.1738 0.5178 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3845 -1.8067 0.1863 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6634 -0.4143 -0.4534 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3763 0.4394 1.7885 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4731 -2.4897 -1.0143 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3711 -2.0647 1.0934 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9928 -0.7234 -0.1653 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7058 0.1305 2.0763 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5139 -0.4508 1.0995 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5187 -3.4607 -1.3176 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4168 -3.0358 0.7900 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4907 -3.7338 -0.4154 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0721 -1.2829 -2.6292 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6647 0.3205 -1.2887 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3164 0.6080 1.2338 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1361 2.4552 -2.5860 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7896 2.1918 -2.2355 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8070 2.9155 1.6148 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5372 2.6502 1.7978 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2453 4.5209 -1.8324 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9879 4.0878 -0.6801 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9957 3.6277 -0.3923 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0031 4.7388 0.5404 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5433 0.3821 1.6354 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0229 -0.6660 0.2927 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6797 0.3125 -1.8709 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6632 2.0686 -2.0860 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2417 1.2244 -0.9557 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5705 1.3703 1.9225 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6790 -0.4020 1.9838 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8939 1.3202 -1.6945 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3628 2.4577 -0.4667 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7831 0.9039 2.5721 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2602 -2.2862 -1.7337 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3010 -1.5448 2.0435 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6804 -1.1752 -0.8717 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1129 0.3454 3.0601 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5493 -0.6901 1.3248 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5746 -4.0026 -2.2572 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6172 -3.2497 1.4932 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7472 -4.4893 -0.6517 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5160 -1.4306 -3.5609 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4033 -2.2730 -2.2979 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9103 -0.6176 -2.8632 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 2 0 0 0 0
1 6 1 0 0 0 0
1 19 1 0 0 0 0
4 20 1 0 0 0 0
4 30 1 0 0 0 0
5 8 1 0 0 0 0
5 14 1 0 0 0 0
5 15 1 0 0 0 0
6 9 1 0 0 0 0
6 45 1 0 0 0 0
7 16 1 0 0 0 0
7 17 1 0 0 0 0
7 18 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 31 1 0 0 0 0
9 11 1 0 0 0 0
9 32 1 0 0 0 0
10 12 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 13 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 13 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 16 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 17 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
18 20 1 0 0 0 0
18 21 2 0 0 0 0
19 22 2 0 0 0 0
19 23 1 0 0 0 0
20 24 2 0 0 0 0
21 25 1 0 0 0 0
21 50 1 0 0 0 0
22 27 1 0 0 0 0
22 51 1 0 0 0 0
23 28 2 0 0 0 0
23 52 1 0 0 0 0
24 26 1 0 0 0 0
24 53 1 0 0 0 0
25 26 2 0 0 0 0
25 54 1 0 0 0 0
26 55 1 0 0 0 0
27 29 2 0 0 0 0
27 56 1 0 0 0 0
28 29 1 0 0 0 0
28 57 1 0 0 0 0
29 58 1 0 0 0 0
30 59 1 0 0 0 0
30 60 1 0 0 0 0
30 61 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]cyclohexyl]benzenesulfonamide
4.2 InChl
InChI=1S/C23H31N3O3S/c1-29-23-14-8-7-13-22(23)26-17-15-25(16-18-26)21-12-6-5-11-20(21)24-30(27,28)19-9-3-2-4-10-19/h2-4,7-10,13-14,20-21,24H,5-6,11-12,15-18H2,1H3
4.3 InChlKey
OVTXOMMQHRIKGL-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=CC=C1N2CCN(CC2)C3CCCCC3NS(=O)(=O)C4=CC=CC=C4
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
