3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 49 0 0 0 0 0 0 0999 V2000
-5.2814 -1.3575 -1.1994 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9709 0.4887 -0.3713 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0409 -2.3828 0.2098 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8148 -1.0678 -1.6361 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3061 2.0794 0.8577 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1104 1.6527 0.5289 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0186 -2.5436 0.0771 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3540 1.1672 0.3158 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1893 -1.0674 -0.0665 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2089 -0.2145 0.4407 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5933 1.8423 -0.7552 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8940 1.0815 1.5180 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3146 -0.5386 -0.6986 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4794 1.6959 -0.3163 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9806 -2.9897 1.5505 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7716 -3.0653 -0.6604 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4597 0.8430 -0.8234 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8969 1.4494 -1.0590 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1976 0.6888 1.2142 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6990 0.8728 -0.0743 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2442 2.4573 -1.8283 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3809 0.8726 2.9050 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5022 -0.6162 0.3581 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5075 -1.3480 -0.4871 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4529 3.1047 0.4937 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4743 2.1786 1.9356 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8728 -3.0649 -0.3723 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3407 -0.6379 0.9343 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6063 2.7703 -0.4204 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9502 -4.0826 1.6196 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8727 -2.6441 2.0847 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1024 -2.5995 2.0761 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8441 -2.6773 -0.2256 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7944 -2.7745 -1.7165 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7278 -4.1589 -0.6140 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3313 1.2687 -1.3135 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2980 1.5863 -2.0604 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8131 0.2682 2.0045 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3506 2.6576 -2.7274 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0509 1.7832 -2.1296 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6556 3.4222 -1.5180 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2171 1.8343 3.4024 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5436 0.2889 2.9155 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1005 0.3176 3.5180 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9815 -0.8141 -1.5999 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0057 -0.2421 1.2557 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7224 -1.3456 0.6104 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7019 -2.8784 -0.3194 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 45 1 0 0 0 0
2 20 1 0 0 0 0
2 23 1 0 0 0 0
3 24 1 0 0 0 0
3 48 1 0 0 0 0
4 24 2 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 25 1 0 0 0 0
5 26 1 0 0 0 0
6 11 2 0 0 0 0
6 12 1 0 0 0 0
7 9 1 0 0 0 0
7 15 1 0 0 0 0
7 16 1 0 0 0 0
7 27 1 0 0 0 0
8 10 2 0 0 0 0
8 14 1 0 0 0 0
9 10 1 0 0 0 0
9 13 2 0 0 0 0
10 28 1 0 0 0 0
11 18 1 0 0 0 0
11 21 1 0 0 0 0
12 19 2 0 0 0 0
12 22 1 0 0 0 0
13 17 1 0 0 0 0
14 17 2 0 0 0 0
14 29 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
17 36 1 0 0 0 0
18 20 2 0 0 0 0
18 37 1 0 0 0 0
19 20 1 0 0 0 0
19 38 1 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
22 42 1 0 0 0 0
22 43 1 0 0 0 0
22 44 1 0 0 0 0
23 24 1 0 0 0 0
23 46 1 0 0 0 0
23 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetic acid
4.2 InChl
InChI=1S/C20H24O4/c1-12(2)17-9-15(5-6-19(17)21)10-18-13(3)7-16(8-14(18)4)24-11-20(22)23/h5-9,12,21H,10-11H2,1-4H3,(H,22,23)
4.3 InChlKey
QNAZTOHXCZPOSA-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=CC(=C1CC2=CC(=C(C=C2)O)C(C)C)C)OCC(=O)O
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
