3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 44 0 0 0 0 0 0 0999 V2000
7.2281 0.3805 1.4839 Br 0 0 0 0 0 0 0 0 0 0 0 0
-5.6798 -0.1472 0.0933 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0711 1.5069 0.0969 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0009 -0.3855 0.3614 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8666 -0.7131 -0.3419 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1307 -1.4595 1.0272 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4764 -0.0474 -1.0403 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3418 -1.0512 1.0635 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0048 0.3643 -1.0089 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4586 -0.8376 0.2964 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3322 -0.3189 -0.3184 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2724 -1.0892 -1.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7390 0.8138 0.3866 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4010 0.3302 0.1518 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6191 -0.7271 -0.9822 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0858 1.1761 0.4075 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0259 0.4056 -0.2769 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4654 0.7944 -0.2574 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7020 0.8451 -0.0449 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0509 0.1598 -0.0946 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9274 0.5190 0.9812 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7708 -1.6252 -0.9488 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4764 -1.6409 2.0521 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2302 -2.4090 0.4857 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5892 -0.9161 -1.7017 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0608 0.7650 -1.4866 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4521 -0.1929 1.7380 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9325 -1.8669 1.4987 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3419 0.5458 -2.0339 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0811 1.3203 -0.4773 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7298 -1.3465 1.2294 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6165 -1.5313 -0.5371 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9716 -1.9744 -1.5569 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0242 1.4291 0.9257 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3408 -1.3369 -1.5192 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3880 2.0639 0.9568 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5962 1.8676 -0.4253 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0597 0.2511 -0.9980 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5395 1.4102 -0.9695 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6652 1.5287 0.8106 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0965 -0.5409 -0.9348 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2201 -0.4243 0.8160 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8573 0.8909 -0.2002 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
2 14 1 0 0 0 0
2 19 1 0 0 0 0
3 14 2 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 10 1 0 0 0 0
4 21 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 11 1 0 0 0 0
5 22 1 0 0 0 0
6 8 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
7 9 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 14 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
12 15 1 0 0 0 0
12 33 1 0 0 0 0
13 16 2 0 0 0 0
13 34 1 0 0 0 0
15 17 2 0 0 0 0
15 35 1 0 0 0 0
16 17 1 0 0 0 0
16 36 1 0 0 0 0
17 18 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
19 20 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl 2-[4-[4-(bromomethyl)phenyl]cyclohexyl]acetate
4.2 InChl
InChI=1S/C17H23BrO2/c1-2-20-17(19)11-13-3-7-15(8-4-13)16-9-5-14(12-18)6-10-16/h5-6,9-10,13,15H,2-4,7-8,11-12H2,1H3
4.3 InChlKey
PIOKUNHJLLWZNV-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)CC1CCC(CC1)C2=CC=C(C=C2)CBr
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
