3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 45 0 0 0 0 0 0 0999 V2000
1.2011 2.2536 0.1923 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.6273 -1.7930 0.0042 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5697 -1.7756 -0.0614 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3400 1.1494 -0.0479 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6397 0.3399 -0.0800 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1051 0.2489 -0.0573 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8716 1.2427 -0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4843 0.2303 -0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1937 1.0327 0.0318 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7285 1.1192 0.0556 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1425 0.4311 -0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0247 0.3437 0.0243 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7526 0.1182 -1.2069 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6801 0.0119 1.2057 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5941 -0.0735 1.2160 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6186 0.0658 -1.1959 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9286 -0.6319 -1.2045 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8560 -0.7383 1.2079 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4804 -1.0602 0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7913 -0.7887 1.1867 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8157 -0.6495 -1.2251 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4021 -1.0768 -0.0338 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3074 1.8299 -0.9078 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3271 1.7781 0.8514 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6711 -0.2616 -0.9974 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6461 -0.3672 0.7595 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0824 -0.3397 -0.9810 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1374 -0.4395 0.7944 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8804 1.9429 -0.8491 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8312 1.8646 0.8996 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4740 -0.4672 0.8363 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4887 -0.3551 -0.9355 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7165 1.8379 -0.7750 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7006 1.7357 0.9644 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3295 0.4455 -2.1523 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2004 0.2560 2.1492 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1245 0.1444 2.1709 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1682 0.3930 -2.1285 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4047 -0.8766 -2.1502 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2806 -1.0697 2.1517 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2375 -1.1165 2.1217 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2864 -0.8714 -2.1789 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9201 -1.9217 -0.9144 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8304 -1.9900 0.8509 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 2 0 0 0 0
2 19 1 0 0 0 0
2 43 1 0 0 0 0
3 22 1 0 0 0 0
3 44 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 23 1 0 0 0 0
4 24 1 0 0 0 0
5 7 1 0 0 0 0
5 25 1 0 0 0 0
5 26 1 0 0 0 0
6 9 1 0 0 0 0
6 27 1 0 0 0 0
6 28 1 0 0 0 0
7 11 1 0 0 0 0
7 29 1 0 0 0 0
7 30 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
10 12 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 13 2 0 0 0 0
11 14 1 0 0 0 0
12 15 2 0 0 0 0
12 16 1 0 0 0 0
13 17 1 0 0 0 0
13 35 1 0 0 0 0
14 18 2 0 0 0 0
14 36 1 0 0 0 0
15 20 1 0 0 0 0
15 37 1 0 0 0 0
16 21 2 0 0 0 0
16 38 1 0 0 0 0
17 19 2 0 0 0 0
17 39 1 0 0 0 0
18 19 1 0 0 0 0
18 40 1 0 0 0 0
20 22 2 0 0 0 0
20 41 1 0 0 0 0
21 22 1 0 0 0 0
21 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1,7-bis(4-hydroxyphenyl)heptan-3-one
4.2 InChl
InChI=1S/C19H22O3/c20-17(10-7-16-8-13-19(22)14-9-16)4-2-1-3-15-5-11-18(21)12-6-15/h5-6,8-9,11-14,21-22H,1-4,7,10H2
4.3 InChlKey
QUHYUSAHBDACNG-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1CCCCC(=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
