3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 44 0 1 0 0 0 0 0999 V2000
2.3232 3.0526 0.1865 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4168 4.6904 -1.0876 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6536 -1.9913 -1.7103 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8926 -2.6418 0.6915 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5277 -1.7568 -0.6418 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7667 1.2507 0.5778 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1003 2.4850 -0.3007 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8734 0.2070 0.6051 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5376 0.6165 0.1230 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0370 3.5895 -0.2705 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2653 -0.4245 -0.5753 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4958 -0.1190 1.8102 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6372 0.5554 0.8915 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2796 -1.3816 -0.5507 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5101 -1.0760 1.8349 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9020 -1.7073 0.6543 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9169 -0.0512 0.4903 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2057 -0.2402 -0.8611 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8413 -0.4359 1.4615 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4190 -0.8136 -1.2416 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0546 -1.0092 1.0812 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3435 -1.1980 -0.2703 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9671 -1.6008 -2.8980 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6429 1.6203 1.6063 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2869 2.1942 -1.3416 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5392 0.2074 -0.8833 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0879 3.9680 0.7498 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9270 3.2233 -0.6351 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7556 -0.1345 -1.4869 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2020 0.3635 2.7385 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6028 0.9618 1.8997 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5315 3.8194 -0.3743 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9863 -1.3206 2.7806 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2907 5.3540 -1.0196 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5277 0.0633 -1.6531 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6325 -0.2970 2.5195 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6410 -0.9539 -2.2960 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7664 -1.3046 1.8473 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2044 -2.7366 1.6079 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9014 -1.8492 -2.8492 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1407 -0.5460 -3.1370 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3909 -2.1856 -3.7212 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0441 -1.9607 0.1569 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 32 1 0 0 0 0
2 10 1 0 0 0 0
2 34 1 0 0 0 0
3 14 1 0 0 0 0
3 23 1 0 0 0 0
4 16 1 0 0 0 0
4 39 1 0 0 0 0
5 22 1 0 0 0 0
5 43 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 24 1 0 0 0 0
7 10 1 0 0 0 0
7 25 1 0 0 0 0
8 11 2 0 0 0 0
8 12 1 0 0 0 0
9 13 2 0 0 0 0
9 26 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 14 1 0 0 0 0
11 29 1 0 0 0 0
12 15 2 0 0 0 0
12 30 1 0 0 0 0
13 17 1 0 0 0 0
13 31 1 0 0 0 0
14 16 2 0 0 0 0
15 16 1 0 0 0 0
15 33 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
18 20 1 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 22 2 0 0 0 0
20 37 1 0 0 0 0
21 22 1 0 0 0 0
21 38 1 0 0 0 0
23 40 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E,2S,3S)-3-(4-hydroxy-3-methoxyphenyl)-5-(4-hydroxyphenyl)pent-4-ene-1,2-diol
4.2 InChl
InChI=1S/C18H20O5/c1-23-18-10-13(5-9-16(18)21)15(17(22)11-19)8-4-12-2-6-14(20)7-3-12/h2-10,15,17,19-22H,11H2,1H3/b8-4+/t15-,17+/m0/s1
4.3 InChlKey
JRWXFOFDIRHTQG-GRNKITJOSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)C(C=CC2=CC=C(C=C2)O)C(CO)O)O
4.5 lsomeric SMILES
COC1=C(C=CC(=C1)[C@H](/C=C/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
