3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 52 0 0 0 0 0 0 0999 V2000
6.8527 1.9213 1.2646 Br 0 0 0 0 0 0 0 0 0 0 0 0
-6.9052 0.1925 -0.0743 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1542 1.5415 0.5877 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8249 -1.0573 1.0477 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2949 -0.5431 0.2215 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4258 -0.9222 -0.4489 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5807 -1.8757 0.4828 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6378 0.2112 -0.9419 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0834 -1.6778 0.7179 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1408 0.4141 -0.7101 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7794 -0.7730 -0.0558 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0643 -0.7320 -0.2311 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9770 -1.3088 -1.1143 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5210 0.0192 0.8519 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5955 0.4685 0.1997 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3463 -1.1344 -0.9145 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8903 0.1936 1.0518 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8030 -0.3830 0.1685 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2307 -0.2002 0.3768 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9710 0.9970 -0.2593 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8172 1.2782 0.1205 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0751 0.5150 -1.1952 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0755 2.0412 -0.9228 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2166 0.8142 -0.2232 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1840 0.0657 1.1296 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5605 -1.5401 -1.3486 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7274 -2.5512 -0.3697 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0175 -2.3705 1.3586 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1090 1.1903 -1.0835 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7812 -0.3451 -1.8772 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9445 -1.1355 1.6616 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6055 -2.6567 0.8482 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7029 0.9089 -1.5860 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0060 1.1007 0.1351 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1658 -1.5472 0.6184 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9384 -1.1005 -1.0893 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6374 -1.8966 -1.9628 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8284 0.4776 1.5522 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0490 -1.5873 -1.6091 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2352 0.7808 1.8990 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5342 2.1138 -0.5293 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7811 1.6022 1.1665 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6741 1.3482 -1.5798 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7589 -0.1812 -0.6956 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6468 -0.0149 -2.0535 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6596 2.8925 -1.2925 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5444 1.6160 -1.7817 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3237 2.4412 -0.2332 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2643 0.4699 -1.2616 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5071 -0.0333 0.4063 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9413 1.6215 -0.0852 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
2 15 1 0 0 0 0
2 21 1 0 0 0 0
3 15 2 0 0 0 0
4 19 2 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 11 1 0 0 0 0
5 25 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 12 1 0 0 0 0
6 26 1 0 0 0 0
7 9 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 10 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 15 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
13 16 1 0 0 0 0
13 37 1 0 0 0 0
14 17 2 0 0 0 0
14 38 1 0 0 0 0
16 18 2 0 0 0 0
16 39 1 0 0 0 0
17 18 1 0 0 0 0
17 40 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 22 1 0 0 0 0
20 23 1 0 0 0 0
21 24 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
22 43 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
23 46 1 0 0 0 0
23 47 1 0 0 0 0
23 48 1 0 0 0 0
24 49 1 0 0 0 0
24 50 1 0 0 0 0
24 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl 2-[4-[4-(2-bromo-2-methylpropanoyl)phenyl]cyclohexyl]acetate
4.2 InChl
InChI=1S/C20H27BrO3/c1-4-24-18(22)13-14-5-7-15(8-6-14)16-9-11-17(12-10-16)19(23)20(2,3)21/h9-12,14-15H,4-8,13H2,1-3H3
4.3 InChlKey
KHJFBONPIDNZAS-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)CC1CCC(CC1)C2=CC=C(C=C2)C(=O)C(C)(C)Br
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
