3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 46 0 1 0 0 0 0 0999 V2000
-2.4447 -4.1110 0.7140 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3469 -3.5976 1.1421 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6931 4.4530 0.7438 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4884 2.8700 -0.5946 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2533 -3.2058 -0.3710 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5622 -1.7826 0.1078 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8369 -3.3580 -0.9305 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4563 -0.7585 -1.0286 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2424 -2.9922 0.0757 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1420 -1.8202 -0.2886 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2153 -1.5216 0.7594 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7870 0.6343 -0.5546 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0912 -0.3461 0.3966 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0983 1.0805 -0.6144 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7736 1.4456 -0.0673 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2479 -0.5618 -0.3349 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7217 0.9260 0.8030 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4037 2.3692 -0.1767 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0790 2.7343 0.3705 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3940 3.1961 0.3159 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0571 0.5242 -0.6690 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5308 2.0117 0.4687 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6986 1.8109 -0.2673 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9662 -3.4920 -1.1535 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9029 -1.5085 0.9414 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5752 -1.7633 0.5322 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7013 -2.7768 -1.8475 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6563 -4.4067 -1.1985 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1387 -1.0373 -1.8424 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4588 -0.7448 -1.4772 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5131 -0.9370 -0.4247 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6159 -2.0506 -1.2500 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8422 -2.4101 0.9138 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7430 -1.3347 1.7333 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3652 -4.0207 1.0140 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8919 0.4434 -0.9944 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7467 1.0969 -0.0184 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5340 -1.5599 -0.6537 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8128 1.0922 1.3741 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4301 2.7230 -0.2211 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2833 3.3683 0.7526 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9652 0.3616 -1.2431 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2398 3.0092 0.7868 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8769 4.8834 1.0513 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0901 3.6821 -0.2371 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 35 1 0 0 0 0
2 9 2 0 0 0 0
3 20 1 0 0 0 0
3 44 1 0 0 0 0
4 23 1 0 0 0 0
4 45 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 24 1 0 0 0 0
6 8 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
7 9 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 12 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 13 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 14 2 0 0 0 0
12 15 1 0 0 0 0
13 16 2 0 0 0 0
13 17 1 0 0 0 0
14 18 1 0 0 0 0
14 36 1 0 0 0 0
15 19 2 0 0 0 0
15 37 1 0 0 0 0
16 21 1 0 0 0 0
16 38 1 0 0 0 0
17 22 2 0 0 0 0
17 39 1 0 0 0 0
18 20 2 0 0 0 0
18 40 1 0 0 0 0
19 20 1 0 0 0 0
19 41 1 0 0 0 0
21 23 2 0 0 0 0
21 42 1 0 0 0 0
22 23 1 0 0 0 0
22 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5S)-5-hydroxy-1,7-bis(4-hydroxyphenyl)heptan-3-one
4.2 InChl
InChI=1S/C19H22O4/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/h1-4,7-10,18,20-22H,5-6,11-13H2/t18-/m0/s1
4.3 InChlKey
ZBFSUZGUYFFWGY-SFHVURJKSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1CCC(CC(=O)CCC2=CC=C(C=C2)O)O)O
4.5 lsomeric SMILES
C1=CC(=CC=C1CC[C@@H](CC(=O)CCC2=CC=C(C=C2)O)O)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
