3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 58 0 1 0 0 0 0 0999 V2000
-0.2990 2.0336 1.9653 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7082 3.0106 -0.3474 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4306 1.6736 -0.4081 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1731 2.8632 -0.3011 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4574 -2.0938 -0.5733 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7049 -3.2570 0.1186 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7515 -0.7811 -0.5163 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2145 -2.0055 -0.6777 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1138 3.8944 -1.5326 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2471 -0.9263 0.4222 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3206 1.3154 0.6044 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2009 0.8045 -1.4747 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3500 2.0549 0.9022 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9810 0.0879 0.5503 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8613 -0.4229 -1.5288 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9624 -0.1443 0.5485 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5882 1.3018 0.7811 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4808 -4.5662 -0.0455 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4729 -2.9786 1.6057 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7804 1.0218 -0.1951 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9575 -0.5873 1.4083 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9535 -1.4064 -2.0620 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5386 -2.7731 -0.6901 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5933 1.7448 -0.0787 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7704 0.1359 1.5248 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0213 3.5331 0.5668 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1773 2.3902 -1.2259 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2871 3.8572 -0.2399 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4579 -1.9877 -0.1316 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6390 -2.3574 -1.6242 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7251 -3.3812 -0.3606 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4093 -2.7183 -0.4579 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0750 -0.2277 0.2396 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4725 -1.3943 1.3899 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7844 3.4781 -2.4908 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6715 4.8919 -1.4359 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2020 4.0154 -1.5772 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5102 1.9816 1.4416 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5116 1.0624 -2.2737 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6749 -0.1753 1.3441 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6719 -1.0924 -2.3636 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4656 -4.5066 0.4301 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6291 -4.7986 -1.1053 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9356 -5.4020 0.4058 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4110 -2.7436 2.1199 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7746 -2.1501 1.7571 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0336 -3.8540 2.0971 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5582 1.3832 -0.8625 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0866 -1.4961 1.9901 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0461 -2.1752 -2.8373 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9408 -1.0003 -2.1419 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6688 -0.6104 -2.2951 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5190 -3.5715 -1.4395 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7283 -3.2361 0.2841 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3803 -2.1115 -0.9215 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4871 2.6579 -0.6576 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9968 -0.2286 2.1957 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 9 1 0 0 0 0
2 26 1 0 0 0 0
3 11 2 0 0 0 0
3 12 1 0 0 0 0
4 13 1 0 0 0 0
4 27 1 0 0 0 0
4 28 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 29 1 0 0 0 0
5 30 1 0 0 0 0
6 18 1 0 0 0 0
6 19 1 0 0 0 0
6 31 1 0 0 0 0
7 14 2 0 0 0 0
7 15 1 0 0 0 0
8 10 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
8 32 1 0 0 0 0
9 35 1 0 0 0 0
9 36 1 0 0 0 0
9 37 1 0 0 0 0
10 16 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 14 1 0 0 0 0
11 38 1 0 0 0 0
12 15 2 0 0 0 0
12 39 1 0 0 0 0
13 17 1 0 0 0 0
14 40 1 0 0 0 0
15 41 1 0 0 0 0
16 20 2 0 0 0 0
16 21 1 0 0 0 0
17 24 2 0 0 0 0
17 25 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
20 24 1 0 0 0 0
20 48 1 0 0 0 0
21 25 2 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
23 53 1 0 0 0 0
23 54 1 0 0 0 0
23 55 1 0 0 0 0
24 56 1 0 0 0 0
25 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1,3-bis[4-(2-methylpropyl)phenyl]butan-1-one
4.2 InChl
InChI=1S/C24H32O/c1-17(2)14-20-6-10-22(11-7-20)19(5)16-24(25)23-12-8-21(9-13-23)15-18(3)4/h6-13,17-19H,14-16H2,1-5H3
4.3 InChlKey
QJBUYPFVSVNYDO-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)CC1=CC=C(C=C1)C(C)CC(=O)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
