3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 61 0 1 0 0 0 0 0999 V2000
0.1441 -1.2615 -1.1731 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8057 2.9993 -0.1956 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1350 2.3807 -0.1896 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0255 -0.3649 -0.3050 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7921 1.8797 1.8158 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4605 -0.1132 -1.6263 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1385 1.8050 0.3454 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7663 -2.1668 0.9184 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5441 -2.8308 0.5001 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3020 -1.7127 -0.4417 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0228 -1.9524 -0.6703 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7108 -3.0951 1.6711 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5324 -3.0677 1.6329 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3596 -0.6383 -0.3742 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1205 -0.9489 -0.3995 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9804 0.7050 -0.3165 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7185 -0.9992 -0.3706 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3003 -0.9892 -1.1424 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9540 0.0166 0.5934 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9828 1.6512 -0.2566 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7138 -0.0210 -0.3094 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9674 0.9418 0.8434 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3138 -0.0640 -0.8924 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3128 1.2981 -0.2532 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1473 0.9015 0.1004 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1734 3.4551 -0.1536 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3367 -1.7586 -0.3661 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5569 1.8513 2.5284 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5184 -0.9259 -1.1217 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0986 3.0249 -0.3916 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5659 -1.3026 1.5612 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3008 -3.8169 0.0764 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6954 -2.5680 -1.0080 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3512 -2.6186 -1.4785 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9758 -3.9708 1.0692 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2510 -3.4506 2.5986 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6369 -2.5785 1.9412 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4952 -3.4162 1.2452 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1546 -3.8405 2.3109 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7028 -2.1719 2.2365 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9407 1.0115 -0.3120 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9435 -2.0602 -0.4171 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4383 -1.7378 -1.9186 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0178 0.0262 1.1321 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3505 4.1134 -1.0119 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3237 4.0297 0.7676 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4278 -1.8474 -0.3528 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9592 -2.2919 0.5129 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9881 -2.2059 -1.3030 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5923 2.6607 3.2651 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4341 0.9183 3.0891 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7060 2.0595 1.8705 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3632 -0.8562 -1.8124 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2020 -1.9720 -1.0597 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8409 -0.5717 -0.1375 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1766 3.5747 -0.1775 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1779 2.8290 -1.4656 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9502 3.6383 -0.0849 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 11 1 0 0 0 0
2 20 1 0 0 0 0
2 26 1 0 0 0 0
3 24 1 0 0 0 0
3 26 1 0 0 0 0
4 21 1 0 0 0 0
4 27 1 0 0 0 0
5 22 1 0 0 0 0
5 28 1 0 0 0 0
6 23 1 0 0 0 0
6 29 1 0 0 0 0
7 25 1 0 0 0 0
7 30 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 31 1 0 0 0 0
9 11 1 0 0 0 0
9 13 1 0 0 0 0
9 32 1 0 0 0 0
10 14 1 0 0 0 0
10 33 1 0 0 0 0
11 15 1 0 0 0 0
11 34 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
13 40 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 41 1 0 0 0 0
17 21 2 0 0 0 0
17 42 1 0 0 0 0
18 23 1 0 0 0 0
18 43 1 0 0 0 0
19 22 2 0 0 0 0
19 44 1 0 0 0 0
20 24 2 0 0 0 0
21 24 1 0 0 0 0
22 25 1 0 0 0 0
23 25 2 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
30 56 1 0 0 0 0
30 57 1 0 0 0 0
30 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-[(2R,3R,4R,5S)-3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]-4-methoxy-1,3-benzodioxole
4.2 InChl
InChI=1S/C23H28O7/c1-12-13(2)21(15-9-18(26-5)23-19(10-15)28-11-29-23)30-20(12)14-7-16(24-3)22(27-6)17(8-14)25-4/h7-10,12-13,20-21H,11H2,1-6H3/t12-,13-,20+,21-/m1/s1
4.3 InChlKey
RKSBJQZDPAGEQW-WGOZBUGNSA-N
4.4 Canonical SMILES
C[C@@H]1[C@H]([C@H](O[C@H]1C2=CC3=C(C(=C2)OC)OCO3)C4=CC(=C(C(=C4)OC)OC)OC)C
4.5 lsomeric SMILES
-
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
