3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
64 66 0 0 0 0 0 0 0999 V2000
-6.3718 0.5345 -1.6794 S 0 0 0 0 0 0 0 0 0 0 0 0
2.2141 1.4119 0.4073 S 0 0 0 0 0 0 0 0 0 0 0 0
-7.2763 1.6609 -1.5228 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2866 -0.1717 -2.9471 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2714 1.8024 0.9372 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7882 0.9904 -1.2074 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.1250 -1.2381 -0.5992 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4450 -2.2483 0.5022 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7338 -0.6496 -0.4221 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8286 -2.8691 0.3032 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1348 -3.9036 1.3859 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.5229 -4.4986 1.2111 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4526 1.5729 0.0564 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0155 1.8905 0.2546 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3163 2.4888 0.6272 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2035 2.1646 -0.8459 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4778 1.9154 1.5416 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1269 2.8084 0.8260 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8540 2.4637 -0.6596 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1282 2.2146 1.7279 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9608 1.2755 0.5270 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7990 2.1973 0.7764 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1152 -0.4350 0.0637 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2536 0.2603 1.4378 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7452 1.4354 -0.6152 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3309 -0.5949 1.2061 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8223 0.5802 -0.8469 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2330 -1.3217 -0.1761 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6211 -1.6165 -1.4830 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9226 -1.8816 0.8992 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6988 -2.4714 -1.7147 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0003 -2.7363 0.6677 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3883 -3.0313 -0.6392 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8745 -0.4373 -0.5902 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1989 -1.7255 -1.5791 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4000 -1.7542 1.4804 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6858 -3.0401 0.5047 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6731 -0.1591 0.5514 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9734 -1.4353 -0.4771 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8810 -3.3457 -0.6833 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5898 -2.0796 0.3213 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3908 -4.7080 1.3536 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0666 -3.4380 2.3760 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0307 0.6180 -1.7939 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7205 -5.2363 1.9950 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.2929 -3.7230 1.2726 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6157 -4.9994 0.2421 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5917 2.1813 -1.8602 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0943 1.7003 2.4104 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3959 3.6713 0.2055 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3137 3.0974 1.8666 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2342 2.6837 -1.5250 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7225 2.2278 2.7361 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8139 2.5161 1.8252 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8992 3.1028 0.1672 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6478 0.1228 2.3297 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5313 2.2253 -1.3304 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5022 -1.3891 1.9275 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4227 0.7622 -1.7340 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0956 -1.2290 -2.3515 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6766 -1.6571 1.9335 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9973 -2.7067 -2.7321 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5419 -3.1673 1.5047 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2274 -3.6969 -0.8194 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 6 1 0 0 0 0
1 9 1 0 0 0 0
2 18 1 0 0 0 0
2 22 1 0 0 0 0
5 13 2 0 0 0 0
6 13 1 0 0 0 0
6 44 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 34 1 0 0 0 0
7 35 1 0 0 0 0
8 10 1 0 0 0 0
8 36 1 0 0 0 0
8 37 1 0 0 0 0
9 38 1 0 0 0 0
9 39 1 0 0 0 0
10 11 1 0 0 0 0
10 40 1 0 0 0 0
10 41 1 0 0 0 0
11 12 1 0 0 0 0
11 42 1 0 0 0 0
11 43 1 0 0 0 0
12 45 1 0 0 0 0
12 46 1 0 0 0 0
12 47 1 0 0 0 0
13 14 1 0 0 0 0
14 16 2 0 0 0 0
14 17 1 0 0 0 0
15 18 1 0 0 0 0
15 19 2 0 0 0 0
15 20 1 0 0 0 0
16 19 1 0 0 0 0
16 48 1 0 0 0 0
17 20 2 0 0 0 0
17 49 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
19 52 1 0 0 0 0
20 53 1 0 0 0 0
21 22 1 0 0 0 0
21 24 2 0 0 0 0
21 25 1 0 0 0 0
22 54 1 0 0 0 0
22 55 1 0 0 0 0
23 26 2 0 0 0 0
23 27 1 0 0 0 0
23 28 1 0 0 0 0
24 26 1 0 0 0 0
24 56 1 0 0 0 0
25 27 2 0 0 0 0
25 57 1 0 0 0 0
26 58 1 0 0 0 0
27 59 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
29 31 1 0 0 0 0
29 60 1 0 0 0 0
30 32 2 0 0 0 0
30 61 1 0 0 0 0
31 33 2 0 0 0 0
31 62 1 0 0 0 0
32 33 1 0 0 0 0
32 63 1 0 0 0 0
33 64 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-hexylsulfonyl-4-[(4-phenylphenyl)methylsulfanylmethyl]benzamide
4.2 InChl
InChI=1S/C27H31NO3S2/c1-2-3-4-8-19-33(30,31)28-27(29)26-17-13-23(14-18-26)21-32-20-22-11-15-25(16-12-22)24-9-6-5-7-10-24/h5-7,9-18H,2-4,8,19-21H2,1H3,(H,28,29)
4.3 InChlKey
MKXMABKUVSOEJF-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCS(=O)(=O)NC(=O)C1=CC=C(C=C1)CSCC2=CC=C(C=C2)C3=CC=CC=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
