3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 38 0 1 0 0 0 0 0999 V2000
1.1528 2.3929 -1.4851 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6701 4.2814 -0.3601 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9243 -3.2370 -0.1997 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5450 -1.1167 -0.5977 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1009 0.8986 0.4305 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1240 -0.2082 0.2619 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2802 0.4596 0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5028 2.1707 -0.3255 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3580 -0.7551 -0.9997 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8310 -0.6793 1.3682 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3381 0.4507 0.8328 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3801 3.1507 0.4352 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7013 0.0403 0.4587 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2991 -1.7730 -1.1552 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7721 -1.6970 1.2128 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0061 -2.2439 -0.0488 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9050 -0.7561 -0.6681 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7892 0.4475 1.2309 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1968 -1.1456 -1.0227 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0809 0.0580 0.8764 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2846 -0.7385 -0.2504 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0559 1.1801 1.4919 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3935 0.1768 -1.0375 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8239 -0.3997 -1.8767 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6604 -0.2631 2.3574 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2098 0.7724 1.8638 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3178 2.6572 0.7045 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8506 3.4789 1.3339 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4732 -2.1897 -2.1436 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3198 -2.0597 2.0784 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0880 -1.1155 -1.2866 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6492 1.0694 2.1117 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3494 -1.7698 -1.8990 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9201 0.3822 1.4860 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2289 4.8721 0.1730 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9569 -3.4962 -1.1366 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1736 -0.7461 0.0454 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 2 0 0 0 0
2 12 1 0 0 0 0
2 35 1 0 0 0 0
3 16 1 0 0 0 0
3 36 1 0 0 0 0
4 21 1 0 0 0 0
4 37 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 22 1 0 0 0 0
6 9 2 0 0 0 0
6 10 1 0 0 0 0
7 11 2 0 0 0 0
7 23 1 0 0 0 0
8 12 1 0 0 0 0
9 14 1 0 0 0 0
9 24 1 0 0 0 0
10 15 2 0 0 0 0
10 25 1 0 0 0 0
11 13 1 0 0 0 0
11 26 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
13 17 2 0 0 0 0
13 18 1 0 0 0 0
14 16 2 0 0 0 0
14 29 1 0 0 0 0
15 16 1 0 0 0 0
15 30 1 0 0 0 0
17 19 1 0 0 0 0
17 31 1 0 0 0 0
18 20 2 0 0 0 0
18 32 1 0 0 0 0
19 21 2 0 0 0 0
19 33 1 0 0 0 0
20 21 1 0 0 0 0
20 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E,3S)-1-hydroxy-3,5-bis(4-hydroxyphenyl)pent-4-en-2-one
4.2 InChl
InChI=1S/C17H16O4/c18-11-17(21)16(13-4-8-15(20)9-5-13)10-3-12-1-6-14(19)7-2-12/h1-10,16,18-20H,11H2/b10-3+/t16-/m0/s1
4.3 InChlKey
RJZJWQWXSFCNEG-VSRBDQBUSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1/C=C/[C@@H](C2=CC=C(C=C2)O)C(=O)CO)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
