3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
65 67 0 0 0 0 0 0 0999 V2000
6.2161 -1.4719 2.7007 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-6.1546 0.1523 -0.5593 S 0 0 0 0 0 0 0 0 0 0 0 0
3.6953 6.3079 -0.6788 S 0 0 0 0 0 0 0 0 0 0 0 0
1.3449 -3.3092 -0.0169 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9791 1.5280 -0.9339 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7335 1.4612 -0.8345 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6981 -1.0221 -1.2284 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0590 0.2418 -0.7512 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.1886 -0.1168 1.1279 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6311 0.1641 -0.4680 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2254 0.3615 -1.7162 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6933 -1.0285 -1.0961 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7058 0.3097 -1.4283 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1734 -1.7654 0.1207 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7706 1.4457 -0.6968 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9669 2.6822 -0.3227 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4765 -2.8731 0.6038 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3854 -0.9071 -1.4866 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3946 1.4783 -1.1036 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4425 0.2136 -0.8959 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3297 -1.3318 0.7691 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7537 -0.9551 -1.2205 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7629 1.4303 -0.8374 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8001 3.9382 -0.2507 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9363 -3.5472 1.7352 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7892 -2.0058 1.9005 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0926 -3.1136 2.3835 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3564 -4.6427 -0.5228 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9232 4.0981 0.6114 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5648 5.0646 -1.0079 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4619 -4.7105 -1.7511 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5037 5.3404 0.4799 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5710 0.8583 2.0380 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4131 -6.1097 -2.3378 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2879 0.8991 3.3136 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8732 0.9353 4.3612 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3506 0.8969 0.2930 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4102 -0.8074 -0.0118 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0121 1.3116 -2.2093 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0206 -0.4064 -2.4617 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5586 -0.8244 -1.7399 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0076 -1.6238 -1.7090 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1587 2.8243 -1.0459 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5302 2.5381 0.6720 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8582 -1.8247 -1.7342 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8747 2.4313 -1.0522 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8854 -0.4782 0.3918 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2604 -1.9151 -1.2636 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2779 2.3525 -0.5838 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3995 -4.4063 2.1282 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4381 -3.6475 3.2651 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9826 -5.3166 0.2565 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3753 -4.9493 -0.7931 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2900 3.3466 1.2992 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7848 5.2225 -1.7400 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5504 -4.3814 -1.4875 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8210 -4.0018 -2.5070 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2189 -1.0885 1.4616 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3630 5.7265 1.0098 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5281 0.5705 2.2059 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5825 1.8587 1.5945 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4101 -6.4415 -2.6449 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0211 -6.8270 -1.6097 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2373 -6.1294 -3.2178 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3925 0.9673 5.2904 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
2 6 2 0 0 0 0
2 7 2 0 0 0 0
2 9 1 0 0 0 0
2 20 1 0 0 0 0
3 30 1 0 0 0 0
3 32 1 0 0 0 0
4 17 1 0 0 0 0
4 28 1 0 0 0 0
5 15 2 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 15 1 0 0 0 0
9 33 1 0 0 0 0
9 58 1 0 0 0 0
10 11 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 13 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 14 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
13 18 2 0 0 0 0
13 19 1 0 0 0 0
14 17 2 0 0 0 0
14 21 1 0 0 0 0
15 16 1 0 0 0 0
16 24 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 25 1 0 0 0 0
18 22 1 0 0 0 0
18 45 1 0 0 0 0
19 23 2 0 0 0 0
19 46 1 0 0 0 0
20 22 2 0 0 0 0
20 23 1 0 0 0 0
21 26 2 0 0 0 0
21 47 1 0 0 0 0
22 48 1 0 0 0 0
23 49 1 0 0 0 0
24 29 1 0 0 0 0
24 30 2 0 0 0 0
25 27 2 0 0 0 0
25 50 1 0 0 0 0
26 27 1 0 0 0 0
27 51 1 0 0 0 0
28 31 1 0 0 0 0
28 52 1 0 0 0 0
28 53 1 0 0 0 0
29 32 2 0 0 0 0
29 54 1 0 0 0 0
30 55 1 0 0 0 0
31 34 1 0 0 0 0
31 56 1 0 0 0 0
31 57 1 0 0 0 0
32 59 1 0 0 0 0
33 35 1 0 0 0 0
33 60 1 0 0 0 0
33 61 1 0 0 0 0
34 62 1 0 0 0 0
34 63 1 0 0 0 0
34 64 1 0 0 0 0
35 36 3 0 0 0 0
36 65 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(5-chloro-2-propoxyphenyl)methyl]-N-[2-[4-(prop-2-ynylsulfamoyl)phenyl]ethyl]-2-thiophen-3-ylacetamide
4.2 InChl
InChI=1S/C27H29ClN2O4S2/c1-3-13-29-36(32,33)25-8-5-21(6-9-25)11-14-30(27(31)17-22-12-16-35-20-22)19-23-18-24(28)7-10-26(23)34-15-4-2/h1,5-10,12,16,18,20,29H,4,11,13-15,17,19H2,2H3
4.3 InChlKey
SFPYRFRNYALLHS-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCOC1=C(C=C(C=C1)Cl)CN(CCC2=CC=C(C=C2)S(=O)(=O)NCC#C)C(=O)CC3=CSC=C3
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
