3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 63 0 0 0 0 0 0 0999 V2000
4.1816 0.0186 1.8424 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.5670 -2.1244 -1.2522 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9420 -3.1333 -0.2187 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9034 4.0146 -0.1214 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8193 3.2743 -2.2751 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1024 2.4295 1.0731 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6607 1.8342 -0.6100 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0770 2.4577 -0.4146 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4098 3.0022 0.8461 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3041 0.9667 -0.3633 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3229 0.0951 -0.8357 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3170 2.2714 0.8636 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4957 0.4602 0.1556 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9184 2.9796 0.5683 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5333 -1.2830 -0.7891 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5912 1.7003 0.2816 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4063 2.3796 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6871 0.9128 1.4288 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7249 -1.7895 -0.2700 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7062 -0.9178 0.2023 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4129 1.4837 2.0109 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5978 0.8043 2.2934 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8875 -1.5375 1.0181 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2417 -2.5735 1.6929 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3045 -1.7173 -0.3008 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4300 -3.9693 -0.2701 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0130 -3.7894 1.0487 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0757 -2.9332 -0.9449 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7095 2.5829 -1.7908 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3789 -1.5260 -1.7666 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1853 -5.2696 -0.9584 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1861 -3.5684 0.3264 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0510 2.4645 -2.4697 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4711 2.7016 -1.2969 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0380 2.9659 -0.5646 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3124 4.0905 0.7692 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0144 2.7797 1.7322 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0799 1.5502 1.5782 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4186 0.5452 -1.2310 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2661 1.1304 0.5281 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2617 2.9973 -0.8741 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6545 -1.2392 0.6188 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3991 1.3963 2.7266 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6530 0.2017 3.1970 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5041 1.3274 -0.3508 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9103 -2.4525 2.7213 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8169 -0.9277 -0.8438 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5104 -4.5897 1.5855 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4083 -3.0624 -1.9714 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5846 -0.9160 -2.6527 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8387 -0.9697 -0.9926 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7212 -2.3405 -2.0878 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0277 -5.9478 -0.7905 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2712 -5.7463 -0.5884 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0583 -5.1282 -2.0371 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2860 -3.2859 1.3800 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0332 -3.2281 -0.2789 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1888 -4.6628 0.2896 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2705 1.4136 -2.6789 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8293 2.8788 -1.8228 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0394 3.0178 -3.4128 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 23 1 0 0 0 0
2 15 1 0 0 0 0
2 30 1 0 0 0 0
3 19 1 0 0 0 0
3 32 1 0 0 0 0
4 14 2 0 0 0 0
5 29 2 0 0 0 0
6 9 1 0 0 0 0
6 14 1 0 0 0 0
6 38 1 0 0 0 0
7 16 1 0 0 0 0
7 29 1 0 0 0 0
7 45 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 34 1 0 0 0 0
8 35 1 0 0 0 0
9 36 1 0 0 0 0
9 37 1 0 0 0 0
10 11 2 0 0 0 0
10 13 1 0 0 0 0
11 15 1 0 0 0 0
11 39 1 0 0 0 0
12 14 1 0 0 0 0
12 17 2 0 0 0 0
12 21 1 0 0 0 0
13 20 2 0 0 0 0
13 40 1 0 0 0 0
15 19 2 0 0 0 0
16 17 1 0 0 0 0
16 18 2 0 0 0 0
17 41 1 0 0 0 0
18 22 1 0 0 0 0
19 20 1 0 0 0 0
20 42 1 0 0 0 0
21 22 2 0 0 0 0
21 43 1 0 0 0 0
22 44 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
24 27 1 0 0 0 0
24 46 1 0 0 0 0
25 28 2 0 0 0 0
25 47 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
26 31 1 0 0 0 0
27 48 1 0 0 0 0
28 49 1 0 0 0 0
29 33 1 0 0 0 0
30 50 1 0 0 0 0
30 51 1 0 0 0 0
30 52 1 0 0 0 0
31 53 1 0 0 0 0
31 54 1 0 0 0 0
31 55 1 0 0 0 0
32 56 1 0 0 0 0
32 57 1 0 0 0 0
32 58 1 0 0 0 0
33 59 1 0 0 0 0
33 60 1 0 0 0 0
33 61 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-acetamido-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-methylphenyl)sulfanylbenzamide
4.2 InChl
InChI=1S/C26H28N2O4S/c1-17-5-9-21(10-6-17)33-25-12-8-20(16-22(25)28-18(2)29)26(30)27-14-13-19-7-11-23(31-3)24(15-19)32-4/h5-12,15-16H,13-14H2,1-4H3,(H,27,30)(H,28,29)
4.3 InChlKey
YRDLKNVUCCSVSG-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC=C(C=C1)SC2=C(C=C(C=C2)C(=O)NCCC3=CC(=C(C=C3)OC)OC)NC(=O)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
