3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 55 0 0 0 0 0 0 0999 V2000
6.3965 4.2593 -0.6844 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-3.6075 2.0046 0.7077 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.2192 2.7643 -0.4653 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8555 2.6817 1.9661 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5205 -1.0144 -0.6245 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3359 -3.3215 1.1230 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4869 0.7568 0.9706 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0731 -1.8980 -0.5527 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4643 0.6484 0.7160 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1770 -0.1991 -0.1207 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8054 -0.7742 -0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0736 1.1005 0.3105 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7596 -1.8508 0.2007 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4397 -2.3674 -0.5823 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3039 -0.0082 -0.3672 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6322 -2.0786 0.4543 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3446 -1.5970 0.3762 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5863 -0.5465 -0.2623 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6502 -2.6168 0.5590 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0970 -2.4119 0.3090 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3500 0.7687 -1.0159 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9555 0.7217 1.3226 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3841 -0.1166 0.0863 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5083 0.0580 -1.3301 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1138 0.0111 1.0083 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3902 -0.3210 -0.3180 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3366 0.3788 -0.7895 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3459 1.7475 -1.0349 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5040 1.9739 0.4528 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4152 2.5672 -0.4059 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7411 -1.3203 -2.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2695 0.2936 -1.0955 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9253 -1.0000 -0.0967 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3857 0.3866 1.9241 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7914 -2.2608 -1.6144 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4566 -3.4330 -0.3294 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1808 1.0117 -0.7223 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4871 -2.6867 0.7381 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9943 -1.7384 1.4069 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3600 -2.0101 0.3392 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4228 0.0957 -0.5215 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7635 -3.6364 0.9183 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8255 -1.1967 -1.2423 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6752 1.0520 -1.8188 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7569 0.9634 2.3628 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6611 -0.1674 -2.3800 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7965 -0.2828 1.8010 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0570 -0.2695 -1.2767 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0825 2.1617 -1.7182 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7520 2.5588 0.9737 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6841 -1.8734 -2.0617 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8641 -0.4119 -2.6002 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9593 -1.9769 -2.3973 H 0 0 0 0 0 0 0 0 0 0 0 0
1 30 1 0 0 0 0
2 3 2 0 0 0 0
2 4 2 0 0 0 0
2 7 1 0 0 0 0
2 12 1 0 0 0 0
5 26 1 0 0 0 0
5 31 1 0 0 0 0
6 20 2 0 0 0 0
7 10 1 0 0 0 0
7 34 1 0 0 0 0
8 14 1 0 0 0 0
8 20 1 0 0 0 0
8 43 1 0 0 0 0
9 23 2 0 0 0 0
9 29 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 15 2 0 0 0 0
11 16 1 0 0 0 0
12 21 2 0 0 0 0
12 22 1 0 0 0 0
13 18 2 0 0 0 0
13 19 1 0 0 0 0
13 20 1 0 0 0 0
14 17 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 18 1 0 0 0 0
15 37 1 0 0 0 0
16 19 2 0 0 0 0
16 38 1 0 0 0 0
17 23 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 41 1 0 0 0 0
19 42 1 0 0 0 0
21 24 1 0 0 0 0
21 44 1 0 0 0 0
22 25 2 0 0 0 0
22 45 1 0 0 0 0
23 27 1 0 0 0 0
24 26 2 0 0 0 0
24 46 1 0 0 0 0
25 26 1 0 0 0 0
25 47 1 0 0 0 0
27 28 2 0 0 0 0
27 48 1 0 0 0 0
28 30 1 0 0 0 0
28 49 1 0 0 0 0
29 30 2 0 0 0 0
29 50 1 0 0 0 0
31 51 1 0 0 0 0
31 52 1 0 0 0 0
31 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[2-(5-chloropyridin-2-yl)ethyl]-4-[[(4-methoxyphenyl)sulfonylamino]methyl]benzamide
4.2 InChl
InChI=1S/C22H22ClN3O4S/c1-30-20-8-10-21(11-9-20)31(28,29)26-14-16-2-4-17(5-3-16)22(27)24-13-12-19-7-6-18(23)15-25-19/h2-11,15,26H,12-14H2,1H3,(H,24,27)
4.3 InChlKey
BIHURSOREGLQBB-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)S(=O)(=O)NCC2=CC=C(C=C2)C(=O)NCCC3=NC=C(C=C3)Cl
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
