3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 40 0 1 0 0 0 0 0999 V2000
2.8482 2.6568 0.2356 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9920 4.6126 -0.5832 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9727 -3.1672 -0.4464 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3712 -1.3443 -0.6596 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1863 0.9199 0.4433 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5537 2.2639 -0.2386 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2072 -0.1827 0.2034 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1921 0.4610 -0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5850 3.4132 0.0647 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8636 -0.7313 1.2860 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4463 -0.6001 -1.0900 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2370 0.3390 0.8311 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8000 -1.7414 1.0657 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3827 -1.6102 -1.3103 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5850 -0.1036 0.4393 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0596 -2.1809 -0.2325 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9652 -0.0296 -0.8916 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4506 -0.5858 1.4088 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2430 -0.4485 -1.2624 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7284 -1.0047 1.0379 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1246 -0.9361 -0.2976 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1579 1.1132 1.5260 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6472 2.1536 -1.3252 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2934 0.2337 -1.0608 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5446 3.6194 1.1396 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4269 3.1855 -0.2816 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6707 -0.3978 2.3011 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9333 -0.1661 -1.9425 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0999 0.5620 1.8868 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7883 2.7802 1.1985 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3206 -2.1778 1.9139 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5812 -1.9479 -2.3239 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9025 4.8011 -0.2983 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3231 0.3641 -1.6729 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1563 -0.6467 2.4532 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5419 -0.3853 -2.3053 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4106 -1.3838 1.7939 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3427 -3.4450 0.4091 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4749 -1.2273 -1.6196 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 30 1 0 0 0 0
2 9 1 0 0 0 0
2 33 1 0 0 0 0
3 16 1 0 0 0 0
3 38 1 0 0 0 0
4 21 1 0 0 0 0
4 39 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 1 0 0 0 0
6 23 1 0 0 0 0
7 10 2 0 0 0 0
7 11 1 0 0 0 0
8 12 2 0 0 0 0
8 24 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 13 1 0 0 0 0
10 27 1 0 0 0 0
11 14 2 0 0 0 0
11 28 1 0 0 0 0
12 15 1 0 0 0 0
12 29 1 0 0 0 0
13 16 2 0 0 0 0
13 31 1 0 0 0 0
14 16 1 0 0 0 0
14 32 1 0 0 0 0
15 17 2 0 0 0 0
15 18 1 0 0 0 0
17 19 1 0 0 0 0
17 34 1 0 0 0 0
18 20 2 0 0 0 0
18 35 1 0 0 0 0
19 21 2 0 0 0 0
19 36 1 0 0 0 0
20 21 1 0 0 0 0
20 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E,2S,3S)-3,5-bis(4-hydroxyphenyl)pent-4-ene-1,2-diol
4.2 InChl
InChI=1S/C17H18O4/c18-11-17(21)16(13-4-8-15(20)9-5-13)10-3-12-1-6-14(19)7-2-12/h1-10,16-21H,11H2/b10-3+/t16-,17+/m0/s1
4.3 InChlKey
DVUXXXYVVWRAIA-UDEVJOAWSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1C=CC(C2=CC=C(C=C2)O)C(CO)O)O
4.5 lsomeric SMILES
C1=CC(=CC=C1/C=C/[C@@H](C2=CC=C(C=C2)O)[C@@H](CO)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
