3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 42 0 1 0 0 0 0 0999 V2000
0.0243 2.3735 1.7430 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7741 -2.4046 -0.4349 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1688 1.3786 -2.2062 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0328 -1.3730 1.9530 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4343 -3.3984 -0.0842 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2052 2.2076 0.3311 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1743 1.8828 -0.2781 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8490 0.6152 0.2615 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1768 0.3508 -0.4591 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8929 -0.9268 0.0257 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1721 1.0764 0.1496 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7971 3.5099 -0.2124 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1557 -1.1820 -0.8109 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2441 -0.8538 1.5148 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5906 0.7531 -1.2383 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6578 0.3663 1.1740 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6114 -0.7471 0.9852 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5448 -0.3601 -1.4271 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0306 -1.0699 -0.4026 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9972 -2.1986 -0.5839 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8470 2.7255 -0.0643 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1100 1.8205 -1.3706 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1988 -0.2555 0.1238 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0150 0.7365 1.3365 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8406 1.2149 -0.3274 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9841 0.2623 -1.5360 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2213 -1.7851 -0.1075 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8097 3.5615 -1.3042 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8187 3.6705 0.1530 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2111 4.3662 0.1438 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8814 -0.3724 -0.6765 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9013 -1.2454 -1.8743 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8518 0.0304 1.7346 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8073 -1.7367 1.8348 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3456 -0.8153 2.1377 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3842 0.5512 2.2070 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7994 2.8377 2.1040 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8368 -0.5782 -2.4496 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5614 -2.5108 -0.9957 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9263 -1.9915 -0.0418 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2481 -2.3518 -1.6390 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0970 -4.0993 -0.2067 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 37 1 0 0 0 0
2 13 1 0 0 0 0
2 39 1 0 0 0 0
3 15 2 0 0 0 0
4 17 2 0 0 0 0
5 20 1 0 0 0 0
5 42 1 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
7 8 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 9 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 10 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 13 1 0 0 0 0
10 14 1 0 0 0 0
10 27 1 0 0 0 0
11 15 1 0 0 0 0
11 16 2 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 18 1 0 0 0 0
16 17 1 0 0 0 0
16 36 1 0 0 0 0
17 19 1 0 0 0 0
18 19 2 0 0 0 0
18 38 1 0 0 0 0
19 20 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(2,7-dihydroxy-6-methylheptan-2-yl)-5-(hydroxymethyl)cyclohexa-2,5-diene-1,4-dione
4.2 InChl
InChI=1S/C15H22O5/c1-10(8-16)4-3-5-15(2,20)12-7-13(18)11(9-17)6-14(12)19/h6-7,10,16-17,20H,3-5,8-9H2,1-2H3
4.3 InChlKey
CILDFKOLCLQVAO-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(CCCC(C)(C1=CC(=O)C(=CC1=O)CO)O)CO
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
