3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 59 0 0 0 0 0 0 0999 V2000
-1.1852 2.7027 1.0651 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8705 2.3831 -1.2248 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8719 -2.2546 1.1864 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7094 -2.6884 -1.0388 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1924 -0.6541 -1.6987 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1285 -1.0610 1.1867 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6377 -1.0286 -1.3019 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6829 -1.8467 -0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3892 -0.1456 -0.4946 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8185 -0.3411 0.8414 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3081 0.4176 -2.8088 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4730 -1.8875 -2.2885 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9374 -2.0908 2.3258 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1630 -0.0114 1.6501 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1570 0.5091 -0.7175 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0253 0.1817 1.8875 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3844 0.9979 0.3341 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9426 1.7001 0.0496 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8234 0.8415 1.6383 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0972 0.6996 0.0261 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5422 3.8903 0.3627 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7732 3.7713 -0.9177 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4602 0.0755 -1.1699 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7940 0.4038 1.2002 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5136 -0.8388 -1.1917 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8473 -0.5105 1.1786 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2070 -1.1317 -0.0175 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3065 -2.0835 -0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2446 -0.1233 -1.1742 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1166 -1.5965 -2.1102 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1156 -2.7749 -0.1664 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7178 -2.1573 0.1709 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3441 0.6459 -3.2754 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7139 1.3560 -2.4124 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9731 0.0787 -3.6122 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0492 -2.3249 -3.1118 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3149 -2.6686 -1.5369 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4856 -1.6256 -2.6868 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6905 -1.6180 3.2822 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1335 -2.7981 2.0895 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8547 -2.6692 2.4886 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8484 0.4818 2.5774 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1370 -0.4751 1.8437 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3091 0.7777 0.9044 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7916 0.6190 -1.7353 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3397 0.0841 2.9235 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2473 1.2099 2.4822 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2842 4.7778 0.9453 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6236 3.8721 0.1890 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1817 4.3777 -1.7296 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2853 4.0167 -0.7790 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9303 0.2791 -2.0963 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5276 0.8678 2.1460 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7772 -1.3135 -2.1332 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3590 -0.7105 2.1158 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6117 -2.8984 1.1607 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 21 1 0 0 0 0
2 18 1 0 0 0 0
2 22 1 0 0 0 0
3 28 1 0 0 0 0
3 56 1 0 0 0 0
4 28 2 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
7 8 1 0 0 0 0
7 29 1 0 0 0 0
7 30 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 10 2 0 0 0 0
9 15 1 0 0 0 0
10 16 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 17 2 0 0 0 0
15 45 1 0 0 0 0
16 19 2 0 0 0 0
16 46 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
18 20 1 0 0 0 0
19 47 1 0 0 0 0
20 23 2 0 0 0 0
20 24 1 0 0 0 0
21 22 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
23 25 1 0 0 0 0
23 52 1 0 0 0 0
24 26 2 0 0 0 0
24 53 1 0 0 0 0
25 27 2 0 0 0 0
25 54 1 0 0 0 0
26 27 1 0 0 0 0
26 55 1 0 0 0 0
27 28 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-dioxolan-2-yl]benzoic acid
4.2 InChl
InChI=1S/C24H28O4/c1-22(2)11-12-23(3,4)20-15-18(9-10-19(20)22)24(27-13-14-28-24)17-7-5-16(6-8-17)21(25)26/h5-10,15H,11-14H2,1-4H3,(H,25,26)
4.3 InChlKey
ZZUKALQMHNSWTK-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(CCC(C2=C1C=CC(=C2)C3(OCCO3)C4=CC=C(C=C4)C(=O)O)(C)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
