3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 48 0 1 0 0 0 0 0999 V2000
1.2645 4.1955 -0.0717 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3740 3.8583 0.7851 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4772 -1.8807 -0.5214 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5037 0.0129 -0.6967 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6991 -3.3884 1.5841 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8958 -4.3624 -1.0118 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5543 1.9540 -0.3516 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3031 1.5642 0.8500 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3115 3.3887 -0.7823 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9949 2.0353 0.0068 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6903 1.1469 0.4369 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3406 3.4407 0.2954 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8961 1.0517 0.0453 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9436 -0.1858 0.1461 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6935 2.1017 0.3527 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6321 -0.3724 -0.2289 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2281 -0.5721 -0.2369 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9778 1.7154 -0.0303 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2452 0.3785 -0.3250 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2877 -1.2119 0.8175 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7347 -0.8424 -1.5280 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0388 -2.5597 0.5576 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4859 -2.1900 -1.7877 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1379 -3.0486 -0.7451 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8952 -2.7111 0.5603 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3099 -3.5182 1.8797 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3755 1.2773 -1.1954 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3666 2.3846 1.5784 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1511 0.7331 1.4042 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5003 3.5228 -1.8546 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6902 3.7669 -0.5746 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9285 1.2667 0.3120 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1526 -0.9283 0.2098 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5079 3.1428 0.5980 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7669 2.4598 -0.0926 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2119 -0.8365 1.8351 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0049 -0.1831 -2.3485 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5663 -2.5576 -2.8072 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5018 -0.9380 -0.9012 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0920 -3.7122 0.1672 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8139 -2.3263 1.0142 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1048 -2.7807 1.3144 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0101 -4.5183 -1.9650 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2394 -3.8868 1.0076 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1026 -2.5575 2.2040 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1984 -4.2394 2.6939 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 12 1 0 0 0 0
2 12 2 0 0 0 0
3 17 1 0 0 0 0
3 25 1 0 0 0 0
4 19 1 0 0 0 0
4 39 1 0 0 0 0
5 22 1 0 0 0 0
5 26 1 0 0 0 0
6 24 1 0 0 0 0
6 43 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 27 1 0 0 0 0
8 11 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 12 1 0 0 0 0
10 13 2 0 0 0 0
11 14 2 0 0 0 0
11 15 1 0 0 0 0
13 16 1 0 0 0 0
13 32 1 0 0 0 0
14 17 1 0 0 0 0
14 33 1 0 0 0 0
15 18 2 0 0 0 0
15 34 1 0 0 0 0
16 20 2 0 0 0 0
16 21 1 0 0 0 0
17 19 2 0 0 0 0
18 19 1 0 0 0 0
18 35 1 0 0 0 0
20 22 1 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 24 2 0 0 0 0
23 24 1 0 0 0 0
23 38 1 0 0 0 0
25 40 1 0 0 0 0
25 41 1 0 0 0 0
25 42 1 0 0 0 0
26 44 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3E,4R)-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-[(4-hydroxy-3-methoxyphenyl)methylidene]oxolan-2-one
4.2 InChl
InChI=1S/C20H20O6/c1-24-18-9-12(3-5-16(18)21)7-14-11-26-20(23)15(14)8-13-4-6-17(22)19(10-13)25-2/h3-6,8-10,14,21-22H,7,11H2,1-2H3/b15-8+/t14-/m0/s1
4.3 InChlKey
RJVKWKAOIHNOQD-GFKDLEGOSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)CC2COC(=O)C2=CC3=CC(=C(C=C3)O)OC)O
4.5 lsomeric SMILES
COC1=C(C=CC(=C1)C[C@H]\2COC(=O)/C2=C/C3=CC(=C(C=C3)O)OC)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
