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
0.0458 -0.2143 -0.0474 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8547 0.0717 -1.4193 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7608 -0.3571 1.3567 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1405 -1.5722 0.8032 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0565 -1.1958 -1.2762 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8142 2.0122 0.3047 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7105 2.0106 0.3386 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0989 0.6957 -0.4261 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0021 0.5304 0.6067 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4184 3.2273 -0.3854 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3090 2.9417 1.3838 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4432 0.0931 -0.1012 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3499 0.0712 0.1081 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5452 0.3598 -0.9161 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4500 0.0665 0.9679 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5890 -0.7333 1.0147 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5007 -0.3509 -1.2143 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7882 -0.1979 -0.6161 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6960 -0.3587 0.5071 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8317 -1.2909 1.3147 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7466 -0.7760 -1.6751 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9314 -1.0231 0.4994 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8444 -0.7798 -0.8145 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6239 0.9242 -2.5392 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5436 0.8338 1.4129 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2023 -2.4041 1.9600 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3575 -2.5840 -1.1476 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1986 1.9656 1.3333 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0943 2.2996 -0.6499 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0040 0.8209 -1.5126 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9076 0.2985 1.6756 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0712 3.3134 -1.4204 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1460 4.1490 0.1380 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5111 3.1674 -0.3997 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4020 2.8851 1.3797 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9614 2.6886 2.3910 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0322 3.9816 1.1844 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3739 1.0079 -1.7690 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3402 0.3929 1.9993 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7492 -0.9470 1.6705 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6634 -0.3464 -1.9068 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8694 -1.9197 2.1975 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8558 -1.0996 -2.7067 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5784 1.0299 -3.0654 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3215 1.9294 -2.2261 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9186 0.4775 -3.2484 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9792 1.0551 0.4334 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9343 1.6773 1.7528 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3548 0.6770 2.1291 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2357 -2.7551 2.0498 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5729 -3.2939 1.8515 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9770 -1.8428 2.8732 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3500 -2.8843 -0.0950 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6409 -3.1858 -1.7155 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3581 -2.7566 -1.5531 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 9 1 0 0 0 0
2 18 1 0 0 0 0
2 24 1 0 0 0 0
3 19 1 0 0 0 0
3 25 1 0 0 0 0
4 22 1 0 0 0 0
4 26 1 0 0 0 0
5 23 1 0 0 0 0
5 27 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 28 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 29 1 0 0 0 0
8 12 1 0 0 0 0
8 30 1 0 0 0 0
9 13 1 0 0 0 0
9 31 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 14 2 0 0 0 0
12 16 1 0 0 0 0
13 15 2 0 0 0 0
13 17 1 0 0 0 0
14 18 1 0 0 0 0
14 38 1 0 0 0 0
15 19 1 0 0 0 0
15 39 1 0 0 0 0
16 20 2 0 0 0 0
16 40 1 0 0 0 0
17 21 2 0 0 0 0
17 41 1 0 0 0 0
18 22 2 0 0 0 0
19 23 2 0 0 0 0
20 22 1 0 0 0 0
20 42 1 0 0 0 0
21 23 1 0 0 0 0
21 43 1 0 0 0 0
24 44 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
26 50 1 0 0 0 0
26 51 1 0 0 0 0
26 52 1 0 0 0 0
27 53 1 0 0 0 0
27 54 1 0 0 0 0
27 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3S,4S,5S)-2,5-bis(3,4-dimethoxyphenyl)-3,4-dimethyloxolane
4.2 InChl
InChI=1S/C22H28O5/c1-13-14(2)22(16-8-10-18(24-4)20(12-16)26-6)27-21(13)15-7-9-17(23-3)19(11-15)25-5/h7-14,21-22H,1-6H3/t13-,14-,21-,22-/m0/s1
4.3 InChlKey
JLJAVUZBHSLLJL-WJWAULOUSA-N
4.4 Canonical SMILES
CC1C(C(OC1C2=CC(=C(C=C2)OC)OC)C3=CC(=C(C=C3)OC)OC)C
4.5 lsomeric SMILES
C[C@H]1[C@@H]([C@H](O[C@@H]1C2=CC(=C(C=C2)OC)OC)C3=CC(=C(C=C3)OC)OC)C
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
