3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
72 76 0 0 0 0 0 0 0999 V2000
-7.8150 0.2709 1.0370 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.6848 3.2320 -0.3342 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.0214 1.0788 1.1453 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7246 -0.7588 0.0108 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5042 1.8241 -1.1174 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7924 1.3283 -1.3819 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0261 1.3412 -0.4915 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7151 1.0496 0.9532 N 0 0 0 0 0 0 0 0 0 0 0 0
6.9450 0.3232 2.8871 N 0 0 0 0 0 0 0 0 0 0 0 0
8.0993 1.0069 1.0629 N 0 0 0 0 0 0 0 0 0 0 0 0
8.2766 0.2695 3.0316 N 0 0 0 0 0 0 0 0 0 0 0 0
9.0007 0.6650 1.9754 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0084 -4.2831 -0.7651 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3378 -5.0252 -0.5417 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9955 -4.6018 0.3566 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1184 -6.5293 -0.3875 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2051 -6.1076 0.5072 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1156 -6.8415 0.7195 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2172 -2.7887 -0.9295 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7556 -2.0441 0.1177 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1304 -2.1668 -2.1266 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9476 -0.6707 -0.0332 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0614 -0.7934 -2.2773 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6004 -0.0454 -1.2307 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1737 2.1196 -2.2086 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8486 2.0687 -0.7054 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5858 1.9673 -1.7222 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8573 2.0475 -0.3615 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6081 1.7484 -2.6382 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2152 1.7867 0.1352 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1696 1.9070 0.0898 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9206 1.6077 -2.1870 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2012 1.6871 -0.8231 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2841 0.9149 0.2558 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4553 1.3538 0.8732 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2827 3.0843 0.6134 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5401 2.6580 1.3606 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4539 3.5233 1.2307 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5692 1.5388 -0.3519 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5533 -0.5329 2.6018 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9025 0.7868 1.6498 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4220 -4.6704 -1.7001 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0165 -4.8426 -1.3841 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8467 -4.6511 0.3554 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6486 -4.1983 1.3162 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9590 -4.1210 0.1465 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0735 -7.0200 -0.1686 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7564 -6.9444 -1.3362 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8752 -6.3033 1.3519 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7003 -6.4985 -0.3902 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0653 -7.9216 0.7587 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5412 -6.5533 1.6886 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0245 -2.5089 1.0619 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5465 -2.7370 -2.9528 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3286 -0.1150 0.8192 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1995 -0.3518 -3.2339 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0536 1.8130 -3.2539 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0963 3.1816 -2.1723 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0729 0.4010 -0.8739 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0726 2.2405 0.3644 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4016 1.6843 -3.7029 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3434 2.0173 1.1559 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7081 1.4316 -2.9152 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2041 -0.1011 -0.1212 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4977 3.8217 0.5556 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4395 3.0192 1.8513 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5211 4.5382 1.6119 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6089 -1.0792 2.5673 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5371 0.2218 3.3903 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3796 -1.2275 2.7684 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8915 0.8004 1.4925 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7111 -0.0522 3.8899 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 35 1 0 0 0 0
1 40 1 0 0 0 0
2 26 2 0 0 0 0
5 39 2 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
7 26 1 0 0 0 0
7 30 1 0 0 0 0
7 59 1 0 0 0 0
8 39 1 0 0 0 0
8 41 1 0 0 0 0
8 71 1 0 0 0 0
9 11 1 0 0 0 0
9 41 2 0 0 0 0
10 12 2 0 0 0 0
10 41 1 0 0 0 0
11 12 1 0 0 0 0
11 72 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 19 1 0 0 0 0
13 42 1 0 0 0 0
14 16 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 17 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
16 18 1 0 0 0 0
16 47 1 0 0 0 0
16 48 1 0 0 0 0
17 18 1 0 0 0 0
17 49 1 0 0 0 0
17 50 1 0 0 0 0
18 51 1 0 0 0 0
18 52 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
20 22 1 0 0 0 0
20 53 1 0 0 0 0
21 23 2 0 0 0 0
21 54 1 0 0 0 0
22 24 2 0 0 0 0
22 55 1 0 0 0 0
23 24 1 0 0 0 0
23 56 1 0 0 0 0
25 27 1 0 0 0 0
25 57 1 0 0 0 0
25 58 1 0 0 0 0
27 28 2 0 0 0 0
27 29 1 0 0 0 0
28 31 1 0 0 0 0
28 60 1 0 0 0 0
29 32 2 0 0 0 0
29 61 1 0 0 0 0
30 34 2 0 0 0 0
30 36 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 39 1 0 0 0 0
34 35 1 0 0 0 0
34 64 1 0 0 0 0
35 37 2 0 0 0 0
36 38 2 0 0 0 0
36 65 1 0 0 0 0
37 38 1 0 0 0 0
37 66 1 0 0 0 0
38 67 1 0 0 0 0
40 68 1 0 0 0 0
40 69 1 0 0 0 0
40 70 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[[4-cyclohexyl-N-[(3-methylsulfonylphenyl)carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide
4.2 InChl
InChI=1S/C29H31N7O4S/c1-41(39,40)26-9-5-8-24(18-26)30-29(38)36(25-16-14-22(15-17-25)21-6-3-2-4-7-21)19-20-10-12-23(13-11-20)27(37)31-28-32-34-35-33-28/h5,8-18,21H,2-4,6-7,19H2,1H3,(H,30,38)(H2,31,32,33,34,35,37)
4.3 InChlKey
PPTKULJUDJWTSA-UHFFFAOYSA-N
4.4 Canonical SMILES
CS(=O)(=O)C1=CC=CC(=C1)NC(=O)N(CC2=CC=C(C=C2)C(=O)NC3=NNN=N3)C4=CC=C(C=C4)C5CCCCC5
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
