3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 44 0 0 0 0 0 0 0999 V2000
0.5578 -0.8231 -1.3184 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5074 -3.1377 -0.0927 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4295 1.3502 0.7605 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6553 2.6308 0.0841 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3749 -0.6650 0.2581 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3863 -0.9643 0.4897 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2282 -0.0972 -0.8777 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7215 -1.4090 -0.1076 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0741 -1.6368 0.8871 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9690 -1.0446 -0.1800 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2997 -2.0243 0.3885 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6207 0.2899 -0.4397 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7741 -0.3283 -0.0569 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8541 1.5760 0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6007 -0.2373 1.0517 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6381 -0.6481 -0.5046 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8943 0.5537 -1.1190 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1398 1.9338 0.4251 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5730 0.7617 1.0992 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9240 -0.2904 -0.0992 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8667 1.5526 -1.0714 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1748 1.0006 0.3656 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7060 1.6567 0.0377 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8512 -1.5624 0.6699 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2855 0.0721 1.0645 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5145 -0.7151 1.5495 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0264 -0.0673 -0.0279 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2933 -0.8274 -1.6956 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7308 0.7778 -1.3173 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0869 -2.3022 0.4166 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5787 -1.7278 -1.1489 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0326 -0.9177 1.7056 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5535 -2.5358 1.2893 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0539 2.3086 0.0716 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5032 -0.9284 1.8840 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4517 -1.6563 -0.8632 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2437 0.4818 -1.9859 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3220 2.9425 0.7857 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2236 0.8379 1.9662 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7261 -1.0219 -0.1475 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9598 2.2439 -1.9047 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4211 2.2783 1.0517 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6061 3.1578 -0.7320 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 2 0 0 0 0
2 11 2 0 0 0 0
3 22 1 0 0 0 0
3 42 1 0 0 0 0
4 23 1 0 0 0 0
4 43 1 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
5 24 1 0 0 0 0
5 25 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 26 1 0 0 0 0
6 27 1 0 0 0 0
7 12 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 13 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
12 14 2 0 0 0 0
12 16 1 0 0 0 0
13 15 2 0 0 0 0
13 17 1 0 0 0 0
14 18 1 0 0 0 0
14 34 1 0 0 0 0
15 19 1 0 0 0 0
15 35 1 0 0 0 0
16 20 2 0 0 0 0
16 36 1 0 0 0 0
17 21 2 0 0 0 0
17 37 1 0 0 0 0
18 22 2 0 0 0 0
18 38 1 0 0 0 0
19 23 2 0 0 0 0
19 39 1 0 0 0 0
20 22 1 0 0 0 0
20 40 1 0 0 0 0
21 23 1 0 0 0 0
21 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1,7-bis(4-hydroxyphenyl)heptane-3,5-dione
4.2 InChl
InChI=1S/C19H20O4/c20-16-7-1-14(2-8-16)5-11-18(22)13-19(23)12-6-15-3-9-17(21)10-4-15/h1-4,7-10,20-21H,5-6,11-13H2
4.3 InChlKey
KTRRXJQAOOYSDA-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1CCC(=O)CC(=O)CCC2=CC=C(C=C2)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
