3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 56 0 0 0 0 0 0 0999 V2000
7.5528 -1.4732 -0.0089 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9473 0.7652 -0.0321 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8582 -1.8096 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1340 0.9616 0.2395 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3699 -1.5352 -0.1654 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8253 -0.3510 0.6705 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0368 -0.5166 -0.0866 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6264 0.7661 0.0349 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4746 -2.8082 -1.1232 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5879 -2.4822 1.3592 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7510 1.4709 -1.0819 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4359 1.9983 1.3478 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6360 -0.6015 -0.2511 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7947 1.9032 -0.0750 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8363 0.5366 -0.3369 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4177 1.7910 -0.2570 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6026 0.4083 -0.5054 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1068 0.3557 -1.9334 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4923 0.3297 0.5222 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9507 0.1997 0.3949 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5208 -1.0638 0.3388 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7350 1.3426 0.3337 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9051 -1.1872 0.2189 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1192 1.2193 0.2137 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7043 -0.0456 0.1564 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1475 -0.1742 0.0316 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9480 -2.4232 0.1219 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6139 -1.3494 -1.2191 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9152 -0.2491 0.5881 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6250 -0.5574 1.7295 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5445 -2.3407 -2.1126 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4558 -3.1937 -1.0114 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1419 -3.6783 -1.1167 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7941 -1.8077 2.1973 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2072 -3.3773 1.4882 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5414 -2.7955 1.4535 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3632 2.4602 -1.3524 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5309 0.8031 -1.9219 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8404 1.5608 -1.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9282 1.7366 2.2838 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1208 3.0105 1.0732 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5118 2.0491 1.5539 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1565 -1.5770 -0.3055 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2150 2.9044 -0.0257 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8174 2.6945 -0.3303 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8216 1.2712 -2.4642 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6555 -0.4943 -2.4580 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1897 0.2533 -2.0348 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1310 0.3644 1.5481 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9087 -1.9607 0.3867 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2911 2.3338 0.3777 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3188 -2.1908 0.1776 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7242 2.1210 0.1665 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5273 -1.5489 -0.0925 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
1 54 1 0 0 0 0
2 26 2 0 0 0 0
3 5 1 0 0 0 0
3 7 1 0 0 0 0
3 9 1 0 0 0 0
3 10 1 0 0 0 0
4 6 1 0 0 0 0
4 8 1 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
5 6 1 0 0 0 0
5 27 1 0 0 0 0
5 28 1 0 0 0 0
6 29 1 0 0 0 0
6 30 1 0 0 0 0
7 8 2 0 0 0 0
7 13 1 0 0 0 0
8 14 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
13 15 2 0 0 0 0
13 43 1 0 0 0 0
14 16 2 0 0 0 0
14 44 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
16 45 1 0 0 0 0
17 18 1 0 0 0 0
17 19 2 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
19 20 1 0 0 0 0
19 49 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
21 23 1 0 0 0 0
21 50 1 0 0 0 0
22 24 2 0 0 0 0
22 51 1 0 0 0 0
23 25 2 0 0 0 0
23 52 1 0 0 0 0
24 25 1 0 0 0 0
24 53 1 0 0 0 0
25 26 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[(E)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzoic acid
4.2 InChl
InChI=1S/C24H28O2/c1-16(14-17-6-8-18(9-7-17)22(25)26)19-10-11-20-21(15-19)24(4,5)13-12-23(20,2)3/h6-11,14-15H,12-13H2,1-5H3,(H,25,26)/b16-14+
4.3 InChlKey
FOIVPCKZDPCJJY-JQIJEIRASA-N
4.4 Canonical SMILES
CC(=CC1=CC=C(C=C1)C(=O)O)C2=CC3=C(C=C2)C(CCC3(C)C)(C)C
4.5 lsomeric SMILES
C/C(=C\C1=CC=C(C=C1)C(=O)O)/C2=CC3=C(C=C2)C(CCC3(C)C)(C)C
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
