3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 53 0 0 0 0 0 0 0999 V2000
-0.0039 2.4283 -0.2751 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2616 1.5891 -0.0598 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2530 1.6135 -0.2587 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7594 -0.7298 0.5364 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8386 -0.7250 -0.2132 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6462 -2.1974 0.0547 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6048 -2.2195 0.0820 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5286 0.0855 0.3264 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5742 0.0989 -0.2291 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0195 3.6636 0.6608 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2053 1.5578 -1.0584 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9621 1.4467 0.9309 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3992 0.9032 1.1232 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7122 1.0180 -1.4336 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3561 0.7944 -0.8623 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1302 0.6844 0.9458 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5500 0.1399 1.3192 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8803 0.2558 -1.4187 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5207 -2.2499 -1.4700 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4551 -2.9150 0.6948 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0817 -2.3899 1.5105 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6216 -2.8527 -0.9057 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0589 2.8687 -1.2822 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6137 -0.2462 0.0439 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0130 -0.7286 1.6053 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5424 -0.3044 0.5174 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3423 -0.6250 -1.1843 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5680 -2.7172 0.3439 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5694 -2.7356 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0102 3.3928 1.7215 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9143 4.2723 0.4894 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8569 4.2940 0.4694 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0816 2.1068 -1.9864 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6329 1.8907 1.8650 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6583 0.9415 1.9137 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1701 1.1379 -2.3680 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1120 0.7663 -1.6425 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6764 0.5668 1.8772 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6737 -0.4003 2.2540 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2305 -0.1981 -2.3412 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5949 -3.2869 -1.8166 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5613 -1.8610 -1.8249 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3257 -1.6851 -1.9517 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4928 -2.5330 0.3398 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4869 -2.8317 1.7861 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4856 -3.9823 0.4478 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0736 -3.4525 1.7793 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0572 -2.0248 1.6311 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7251 -1.8766 2.2327 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5987 -2.4852 -0.7778 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9343 -2.6741 -1.9397 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5908 -3.9381 -0.7567 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
1 10 1 0 0 0 0
1 23 1 0 0 0 0
2 11 2 0 0 0 0
2 13 1 0 0 0 0
3 12 2 0 0 0 0
3 14 1 0 0 0 0
4 6 1 0 0 0 0
4 8 1 0 0 0 0
4 24 1 0 0 0 0
4 25 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 26 1 0 0 0 0
5 27 1 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
6 28 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
7 29 1 0 0 0 0
8 15 2 0 0 0 0
8 17 1 0 0 0 0
9 16 2 0 0 0 0
9 18 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 15 1 0 0 0 0
11 33 1 0 0 0 0
12 16 1 0 0 0 0
12 34 1 0 0 0 0
13 17 2 0 0 0 0
13 35 1 0 0 0 0
14 18 2 0 0 0 0
14 36 1 0 0 0 0
15 37 1 0 0 0 0
16 38 1 0 0 0 0
17 39 1 0 0 0 0
18 40 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
22 50 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(2-methylpropyl)-4-[1-[4-(2-methylpropyl)phenyl]ethyl]benzene
4.2 InChl
InChI=1S/C22H30/c1-16(2)14-19-6-10-21(11-7-19)18(5)22-12-8-20(9-13-22)15-17(3)4/h6-13,16-18H,14-15H2,1-5H3
4.3 InChlKey
ZBIVAPCIGWNIEH-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)CC1=CC=C(C=C1)C(C)C2=CC=C(C=C2)CC(C)C
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
