3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
66 68 0 0 0 0 0 0 0999 V2000
-1.9679 -0.6767 2.1282 S 0 0 0 0 0 0 0 0 0 0 0 0
3.4392 5.6012 -1.1795 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4734 -0.2151 0.0241 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7715 -0.1416 2.9385 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4750 -1.8909 3.5913 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2773 0.6050 0.2316 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7430 -1.7587 -0.3145 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5153 1.9997 -0.0518 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1117 -4.3872 -1.6306 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7257 -2.7909 0.2389 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5470 -1.9253 -1.8213 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3038 -4.2147 -0.1178 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1234 -3.3486 -2.1777 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6071 2.5603 0.8639 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8698 2.1940 -1.5284 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2519 -0.3819 -0.0161 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9124 4.0197 0.5428 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1788 3.6539 -1.8440 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2689 4.2103 -0.9297 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6410 -5.8035 -1.9564 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0507 0.2549 0.6939 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2950 -0.4157 1.8723 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2529 0.5584 -0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3701 0.1083 0.6605 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6280 -0.8938 2.8524 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7108 0.2655 0.2055 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2343 0.5616 -0.6505 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8415 0.3983 -0.1781 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2275 1.2069 -2.0433 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0021 1.4605 0.3287 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9116 -0.8139 -0.7248 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7839 -1.9676 0.1595 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5996 2.5719 0.1523 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0818 -4.2330 -2.1218 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7353 -2.6255 -0.1596 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8018 -2.6956 1.3290 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7897 -1.2195 -2.1841 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4758 -1.6784 -2.3522 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3709 -4.4565 0.4076 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0628 -4.9181 0.2451 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0497 -3.4408 -3.2679 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1202 -3.5380 -1.7749 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2938 2.4788 1.9117 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5423 1.9990 0.7785 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7408 1.5880 -1.8067 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0423 1.8517 -2.1619 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7343 4.3803 1.1731 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0480 4.6464 0.7988 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2679 4.2585 -1.7440 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4860 3.7540 -2.8920 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2231 3.7132 -1.1413 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5352 -5.9381 -3.0380 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6726 -6.0185 -1.4920 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3618 -6.5447 -1.5954 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6692 5.7041 -2.1187 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2934 1.0778 -0.9581 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3871 -0.4951 3.6156 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2466 1.3423 -2.4229 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6805 0.5898 -2.7663 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7442 2.1911 -2.0246 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0401 1.6019 0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5387 2.4513 0.4080 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0203 1.0284 1.3364 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9276 -1.3042 0.2560 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3823 -1.4826 -1.4140 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9474 -0.7278 -1.0722 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 24 1 0 0 0 0
2 19 1 0 0 0 0
2 55 1 0 0 0 0
3 16 2 0 0 0 0
4 25 1 0 0 0 0
4 57 1 0 0 0 0
5 25 2 0 0 0 0
6 8 1 0 0 0 0
6 16 1 0 0 0 0
6 21 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 16 1 0 0 0 0
7 32 1 0 0 0 0
8 14 1 0 0 0 0
8 15 1 0 0 0 0
8 33 1 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
9 20 1 0 0 0 0
9 34 1 0 0 0 0
10 12 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 13 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 17 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 18 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
17 19 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
18 19 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
19 51 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
20 54 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
22 25 1 0 0 0 0
23 24 2 0 0 0 0
23 56 1 0 0 0 0
24 26 1 0 0 0 0
26 28 3 0 0 0 0
27 28 1 0 0 0 0
27 29 1 0 0 0 0
27 30 1 0 0 0 0
27 31 1 0 0 0 0
29 58 1 0 0 0 0
29 59 1 0 0 0 0
29 60 1 0 0 0 0
30 61 1 0 0 0 0
30 62 1 0 0 0 0
30 63 1 0 0 0 0
31 64 1 0 0 0 0
31 65 1 0 0 0 0
31 66 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-(3,3-dimethylbut-1-ynyl)-3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid
4.2 InChl
InChI=1S/C25H35NO4S/c1-16-5-7-17(8-6-16)23(28)26(18-9-11-19(27)12-10-18)21-15-20(13-14-25(2,3)4)31-22(21)24(29)30/h15-19,27H,5-12H2,1-4H3,(H,29,30)
4.3 InChlKey
WPMJNLCLKAKMLA-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1CCC(CC1)C(=O)N(C2CCC(CC2)O)C3=C(SC(=C3)C#CC(C)(C)C)C(=O)O
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
