3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 57 0 1 0 0 0 0 0999 V2000
4.7442 -0.9527 -0.0826 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9730 1.8829 -1.9796 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2279 -1.3565 2.1131 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1604 1.8326 -1.1972 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4414 -1.7172 -1.9986 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2549 3.3414 1.1355 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8512 -1.7486 0.3968 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6489 -0.2326 -0.8499 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4619 -0.9039 0.5066 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6668 1.2927 -0.7157 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0021 -0.7540 -1.2909 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7691 -2.2561 0.4110 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8839 -1.0915 0.9710 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3462 1.8405 -0.2226 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2682 -2.1200 0.4036 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1940 1.5809 -0.9450 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3172 2.5900 0.9410 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3977 -1.9800 -0.8051 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4235 -2.1372 1.6056 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0241 2.0857 -0.4899 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0991 3.0950 1.3961 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7869 -1.8545 -0.8119 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8128 -2.0114 1.5989 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0715 2.8429 0.6807 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4945 -1.8702 0.3902 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5152 2.7709 -2.2112 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8666 -2.9144 -2.6467 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0036 2.5198 2.0293 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4981 -1.7742 1.6676 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9080 -0.5249 -1.5989 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9602 -0.2603 1.2362 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4712 1.6020 -0.0371 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5542 -0.0726 -1.9439 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9216 -1.7217 -1.7985 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0558 -2.8925 1.2597 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0962 -2.8157 -0.4753 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4643 1.4213 -2.6677 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2190 1.0046 -1.8653 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2214 2.7921 1.5075 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1442 -1.9801 -1.7464 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0994 -2.2437 2.5519 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0696 3.6842 2.3086 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2956 -2.0304 2.5698 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6812 3.7623 -1.7780 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7348 2.8207 -2.9771 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4439 2.4337 -2.6795 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5653 -3.4690 -2.0124 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3780 -2.6394 -3.5732 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0051 -3.5422 -2.8954 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9188 3.0531 2.3000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4301 2.3222 2.9405 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2779 1.5766 1.5463 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3581 -2.7361 2.1724 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5722 -1.6647 1.4846 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1944 -0.9273 2.2924 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 13 1 0 0 0 0
2 10 1 0 0 0 0
2 37 1 0 0 0 0
3 13 2 0 0 0 0
4 20 1 0 0 0 0
4 26 1 0 0 0 0
5 22 1 0 0 0 0
5 27 1 0 0 0 0
6 24 1 0 0 0 0
6 28 1 0 0 0 0
7 25 1 0 0 0 0
7 29 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 30 1 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
9 31 1 0 0 0 0
10 14 1 0 0 0 0
10 32 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 15 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
14 16 2 0 0 0 0
14 17 1 0 0 0 0
15 18 2 0 0 0 0
15 19 1 0 0 0 0
16 20 1 0 0 0 0
16 38 1 0 0 0 0
17 21 2 0 0 0 0
17 39 1 0 0 0 0
18 22 1 0 0 0 0
18 40 1 0 0 0 0
19 23 2 0 0 0 0
19 41 1 0 0 0 0
20 24 2 0 0 0 0
21 24 1 0 0 0 0
21 42 1 0 0 0 0
22 25 2 0 0 0 0
23 25 1 0 0 0 0
23 43 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
27 47 1 0 0 0 0
27 48 1 0 0 0 0
27 49 1 0 0 0 0
28 50 1 0 0 0 0
28 51 1 0 0 0 0
28 52 1 0 0 0 0
29 53 1 0 0 0 0
29 54 1 0 0 0 0
29 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3R,4R)-4-[(R)-(3,4-dimethoxyphenyl)-hydroxymethyl]-3-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one
4.2 InChl
InChI=1S/C22H26O7/c1-25-17-7-5-13(10-19(17)27-3)9-15-16(12-29-22(15)24)21(23)14-6-8-18(26-2)20(11-14)28-4/h5-8,10-11,15-16,21,23H,9,12H2,1-4H3/t15-,16+,21+/m1/s1
4.3 InChlKey
MWTKKKPTALSSLI-XFQAVAEZSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)CC2C(COC2=O)C(C3=CC(=C(C=C3)OC)OC)O)OC
4.5 lsomeric SMILES
COC1=C(C=C(C=C1)C[C@@H]2[C@H](COC2=O)[C@H](C3=CC(=C(C=C3)OC)OC)O)OC
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
