3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 47 0 0 0 0 0 0 0999 V2000
0.6734 1.0571 -1.7563 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3084 -0.2178 1.5967 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2843 -1.7315 -1.3227 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2466 -2.0837 -0.4620 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7758 2.3646 -0.5654 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4246 2.1162 0.1202 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7054 1.1760 -0.5349 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6125 -2.2218 0.5154 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1335 -2.1166 0.8843 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3199 0.9255 -0.4298 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2877 -0.8787 0.3920 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5843 1.0280 0.5265 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3210 -1.3615 -0.1518 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6631 0.2535 -1.5685 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5846 -0.1544 0.3257 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4430 -0.0708 0.5551 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5218 -0.8451 -1.5400 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4119 -1.0073 -0.4782 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3021 -0.2345 -0.8358 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8822 -0.3105 1.5085 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9263 1.0076 -0.9500 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5062 0.9317 1.3941 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5283 1.5907 0.1650 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2769 0.7834 2.6120 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2648 3.2263 -0.0923 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6128 2.6675 -1.6086 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5913 1.9951 1.1986 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2031 3.0088 0.0073 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1325 -2.8262 1.2695 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7248 -2.7704 -0.4290 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6965 -3.1173 0.9795 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0300 -1.6318 1.8623 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5590 1.7872 1.3003 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9829 0.3723 -2.4066 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2951 -0.1667 1.3727 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4941 -1.5700 -2.3490 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8448 -0.6803 -1.7140 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8682 -0.8149 2.4704 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9446 1.5202 -1.9073 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9744 1.3863 2.2623 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0142 2.5579 0.0760 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1464 0.2544 -2.0323 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7913 -2.0361 0.3429 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0282 0.5076 3.3594 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5647 1.7651 2.2202 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3104 0.8060 3.1270 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 42 1 0 0 0 0
2 16 1 0 0 0 0
2 24 1 0 0 0 0
3 13 2 0 0 0 0
4 18 1 0 0 0 0
4 43 1 0 0 0 0
5 6 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 10 1 0 0 0 0
6 27 1 0 0 0 0
6 28 1 0 0 0 0
7 12 2 0 0 0 0
7 14 1 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 13 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 15 2 0 0 0 0
11 19 2 0 0 0 0
11 20 1 0 0 0 0
12 16 1 0 0 0 0
12 33 1 0 0 0 0
13 15 1 0 0 0 0
14 17 2 0 0 0 0
14 34 1 0 0 0 0
15 35 1 0 0 0 0
16 18 2 0 0 0 0
17 18 1 0 0 0 0
17 36 1 0 0 0 0
19 21 1 0 0 0 0
19 37 1 0 0 0 0
20 22 2 0 0 0 0
20 38 1 0 0 0 0
21 23 2 0 0 0 0
21 39 1 0 0 0 0
22 23 1 0 0 0 0
22 40 1 0 0 0 0
23 41 1 0 0 0 0
24 44 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(Z)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenylhept-4-en-3-one
4.2 InChl
InChI=1S/C20H22O4/c1-24-20-13-16(9-12-19(20)23)8-11-18(22)14-17(21)10-7-15-5-3-2-4-6-15/h2-6,9,12-14,22-23H,7-8,10-11H2,1H3/b18-14-
4.3 InChlKey
OVFDCBYFUJKJCF-JXAWBTAJSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)CCC(=CC(=O)CCC2=CC=CC=C2)O)O
4.5 lsomeric SMILES
COC1=C(C=CC(=C1)CC/C(=C/C(=O)CCC2=CC=CC=C2)/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
