3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 59 0 0 0 0 0 0 0999 V2000
-2.1954 2.6247 1.2782 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4302 1.0968 -2.4195 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8966 -0.2002 1.9106 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1899 1.1724 0.6419 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4931 2.1153 1.5369 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3921 0.9090 1.2361 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5393 2.4824 0.4135 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1244 2.9630 -0.2991 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6204 -1.2252 0.0349 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7524 -2.4686 0.0841 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6077 -0.3623 1.0694 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8780 1.8688 -0.5643 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2130 2.5422 0.6474 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3791 -2.2360 -0.5497 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9993 1.7528 0.2467 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1939 2.8011 -0.9031 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6676 0.9905 -1.6192 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9264 0.7407 -0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7240 -0.1466 -1.0585 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4558 -1.0742 -1.2062 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5947 -0.0216 -1.8675 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5517 -3.4898 -0.5468 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2880 -3.9182 0.4147 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6991 -1.2413 -1.3478 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1088 0.6160 0.8443 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4940 -3.1049 1.6645 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0915 -5.1868 0.3599 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9440 1.9286 2.4694 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1328 2.9845 1.7385 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0342 1.1277 0.3797 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0697 0.7687 2.0879 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4995 3.3704 -1.2424 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3844 3.8273 0.1491 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2716 -3.2957 -0.4177 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6284 -2.7928 1.1263 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9635 -0.6010 1.9158 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8645 2.3017 1.6517 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4972 -1.9156 -1.5930 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8550 -1.4113 -0.0541 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5516 3.3638 -1.5833 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0834 3.4202 -0.7421 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5016 1.8833 -1.4121 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1069 -1.9464 -1.3280 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8102 -1.0021 -2.0876 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0994 -0.1931 -1.2020 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4259 -0.7091 -2.6928 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6728 -4.1182 -1.4280 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7622 -1.9317 -0.5002 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4039 -1.8290 -2.2240 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6917 -0.8282 -1.5550 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0137 2.4166 1.7565 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5128 -2.7032 1.6836 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1967 -2.2676 1.7832 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3627 -3.7410 2.5471 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8206 -5.8474 1.1896 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1613 -4.9634 0.4235 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9185 -5.7328 -0.5734 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1336 1.5869 -1.9704 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6957 -0.2805 2.4739 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 51 1 0 0 0 0
2 17 1 0 0 0 0
2 58 1 0 0 0 0
3 25 1 0 0 0 0
3 59 1 0 0 0 0
4 25 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 28 1 0 0 0 0
5 29 1 0 0 0 0
6 11 1 0 0 0 0
6 30 1 0 0 0 0
6 31 1 0 0 0 0
7 13 2 0 0 0 0
7 16 1 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
8 32 1 0 0 0 0
8 33 1 0 0 0 0
9 10 1 0 0 0 0
9 11 2 0 0 0 0
9 20 1 0 0 0 0
10 14 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 36 1 0 0 0 0
12 15 1 0 0 0 0
12 17 2 0 0 0 0
13 37 1 0 0 0 0
14 22 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 18 2 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 21 1 0 0 0 0
18 19 1 0 0 0 0
18 25 1 0 0 0 0
19 21 2 0 0 0 0
19 24 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
21 46 1 0 0 0 0
22 23 2 0 0 0 0
22 47 1 0 0 0 0
23 26 1 0 0 0 0
23 27 1 0 0 0 0
24 48 1 0 0 0 0
24 49 1 0 0 0 0
24 50 1 0 0 0 0
26 52 1 0 0 0 0
26 53 1 0 0 0 0
26 54 1 0 0 0 0
27 55 1 0 0 0 0
27 56 1 0 0 0 0
27 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2,4-dihydroxy-6-methyl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzoic acid
4.2 InChl
InChI=1S/C23H32O4/c1-15(2)8-6-9-16(3)10-7-11-17(4)12-13-19-20(24)14-18(5)21(22(19)25)23(26)27/h8,10,12,14,24-25H,6-7,9,11,13H2,1-5H3,(H,26,27)/b16-10+,17-12+
4.3 InChlKey
QPIZDZGIXDKCRC-JTCWOHKRSA-N
4.4 Canonical SMILES
CC1=CC(=C(C(=C1C(=O)O)O)CC=C(C)CCC=C(C)CCC=C(C)C)O
4.5 lsomeric SMILES
CC1=CC(=C(C(=C1C(=O)O)O)C/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)O
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
