3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 42 0 0 0 0 0 0 0999 V2000
1.3542 -2.5200 0.1115 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3197 2.1896 -0.1192 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4100 -2.5613 0.1392 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4286 2.0848 -0.1016 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8076 -1.1926 0.0595 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5028 -0.3996 -0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0125 -0.2891 0.0119 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5722 0.0367 -1.2146 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5432 0.2025 1.1955 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2778 -1.2968 0.0474 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6877 0.8728 -1.2586 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6588 1.0387 1.1515 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2311 1.3740 -0.0757 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0377 -0.5863 0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2366 -1.1950 0.0617 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9516 -0.1426 0.0228 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4705 -0.4234 0.0286 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7115 -0.9379 0.0666 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9077 1.2020 0.3525 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1369 -0.7565 -0.3478 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0818 1.9539 0.3107 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3111 -0.0046 -0.3899 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2836 1.3507 -0.0606 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8356 -1.7963 0.9764 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8563 -1.9162 -0.7649 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4618 0.1730 -0.9451 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4489 0.3059 0.8275 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1552 -0.3470 -2.1414 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1035 -0.0513 2.1559 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1240 1.1267 -2.2211 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0773 1.4262 2.0764 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0256 0.4976 -0.0415 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3229 0.6501 -0.0592 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8555 -2.0144 0.1252 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0029 1.7092 0.6711 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1743 -1.8108 -0.6085 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0557 3.0080 0.5734 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2408 -0.4862 -0.6810 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5825 2.3152 -1.0473 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5380 -2.9886 0.1566 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1623 1.5090 -0.3778 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 2 0 0 0 0
2 13 1 0 0 0 0
2 39 1 0 0 0 0
3 15 1 0 0 0 0
3 40 1 0 0 0 0
4 23 1 0 0 0 0
4 41 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
5 25 1 0 0 0 0
6 10 1 0 0 0 0
6 26 1 0 0 0 0
6 27 1 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
8 11 1 0 0 0 0
8 28 1 0 0 0 0
9 12 2 0 0 0 0
9 29 1 0 0 0 0
10 14 1 0 0 0 0
11 13 2 0 0 0 0
11 30 1 0 0 0 0
12 13 1 0 0 0 0
12 31 1 0 0 0 0
14 15 2 0 0 0 0
14 32 1 0 0 0 0
15 17 1 0 0 0 0
16 18 1 0 0 0 0
16 19 2 0 0 0 0
16 20 1 0 0 0 0
17 18 2 0 0 0 0
17 33 1 0 0 0 0
18 34 1 0 0 0 0
19 21 1 0 0 0 0
19 35 1 0 0 0 0
20 22 2 0 0 0 0
20 36 1 0 0 0 0
21 23 2 0 0 0 0
21 37 1 0 0 0 0
22 23 1 0 0 0 0
22 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4Z,6E)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hepta-4,6-dien-3-one
4.2 InChl
InChI=1S/C19H18O4/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/h1-5,7-11,13,20-22H,6,12H2/b11-5+,18-13-
4.3 InChlKey
XLKHKZCPVAHTFN-YLMKKNOUSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1CCC(=O)C=C(C=CC2=CC=C(C=C2)O)O)O
4.5 lsomeric SMILES
C1=CC(=CC=C1CCC(=O)/C=C(/C=C/C2=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
