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
0.9481 2.6199 -1.7310 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0424 -2.4433 -1.1862 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0444 -1.3805 -2.3538 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1094 -3.4735 1.1648 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4145 -3.3084 -0.3860 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5627 1.6927 -0.5795 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4183 2.1272 0.7502 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6439 2.7862 -0.0342 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1941 2.8813 1.2830 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1722 0.3102 -0.1162 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1483 0.6740 0.4430 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2164 2.6375 -0.5316 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0847 2.9707 0.2722 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1587 2.5337 0.5115 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2799 -0.4331 -0.8724 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7176 0.3164 -0.8247 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7125 -0.1905 1.0578 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3369 -0.2760 1.4342 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9186 -1.7102 -0.4438 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4690 -1.0264 -1.1086 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3512 -1.4676 1.4866 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0883 -1.6187 1.1503 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4542 -2.2275 0.7357 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6543 -1.9939 -0.1211 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5954 1.9022 -0.2728 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5711 1.7185 -1.6770 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2275 2.1946 1.4894 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8068 2.6250 -0.1486 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6619 2.7832 1.0618 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0004 3.7718 -0.3552 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8416 2.4091 2.2086 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4977 3.9020 1.5447 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3337 3.4142 -0.6888 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4405 2.1220 1.4742 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8688 -0.0336 -1.7954 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5763 1.0649 -1.5998 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4098 0.3948 1.6502 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6724 0.0069 2.4278 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7715 -1.8646 2.4067 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2358 -2.3621 1.9292 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7680 -1.9218 -1.9599 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9161 -2.3449 -2.3704 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4800 -3.8531 0.5272 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5943 -3.8308 0.4145 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 2 0 0 0 0
2 19 1 0 0 0 0
2 41 1 0 0 0 0
3 20 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 24 1 0 0 0 0
5 44 1 0 0 0 0
6 8 1 0 0 0 0
6 10 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 11 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 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
10 17 1 0 0 0 0
11 16 2 0 0 0 0
11 18 1 0 0 0 0
12 14 1 0 0 0 0
13 14 2 0 0 0 0
13 33 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 1 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
20 24 2 0 0 0 0
21 23 1 0 0 0 0
21 39 1 0 0 0 0
22 24 1 0 0 0 0
22 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-1,7-bis(3,4-dihydroxyphenyl)hept-4-en-3-one
4.2 InChl
InChI=1S/C19H20O5/c20-15(8-5-14-7-10-17(22)19(24)12-14)4-2-1-3-13-6-9-16(21)18(23)11-13/h2,4,6-7,9-12,21-24H,1,3,5,8H2/b4-2+
4.3 InChlKey
VWHYFMQKJYFLCC-DUXPYHPUSA-N
4.4 Canonical SMILES
C1=CC(=C(C=C1CCC=CC(=O)CCC2=CC(=C(C=C2)O)O)O)O
4.5 lsomeric SMILES
C1=CC(=C(C=C1CC/C=C/C(=O)CCC2=CC(=C(C=C2)O)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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 十字星枫寄生 |
Cruciate Mistletoe |
Viscum cruciatum |
7. 相关靶点
8. 相关疾病
