3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 59 0 1 0 0 0 0 0999 V2000
-2.3629 1.6204 -2.5065 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3201 3.0181 2.1780 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2674 4.7057 -0.4561 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4067 -2.8708 1.7223 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9369 -2.0791 0.0388 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4876 -0.5684 1.5171 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0065 -2.1545 -2.2601 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3623 -2.0722 -0.8053 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2381 2.3181 0.5094 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7103 2.4365 -0.9565 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1899 0.8289 0.9669 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1246 1.8344 -1.1122 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4926 0.0999 0.6652 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3842 0.5596 -0.3368 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0811 3.0502 0.7858 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7153 3.8867 -1.4659 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0346 0.0486 0.4899 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7942 -1.0690 1.3940 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5799 -0.1463 -0.5782 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9672 -1.7358 1.1144 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8373 -1.2858 0.1548 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9678 -0.7070 -0.6806 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2193 0.0922 1.2252 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3369 -0.6198 0.7899 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0855 -1.4189 -1.1161 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2700 -1.3754 -0.3807 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6560 -3.0841 1.0343 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4710 0.2274 2.7007 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7592 -2.1448 -2.9516 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2616 -1.3948 -1.6801 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0022 2.7935 1.1452 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0243 1.8820 -1.6107 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1339 0.8537 2.0667 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8678 2.5657 -0.7695 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0220 4.1054 0.5080 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9283 2.6205 0.2442 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2981 3.9995 -2.3855 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3050 4.2262 -1.6724 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1206 -1.4396 2.1606 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2921 0.1969 -1.3224 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8214 0.8633 -2.7894 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0413 -0.6996 -1.2396 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2112 0.6664 2.1431 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1642 3.4740 2.3363 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2505 5.6201 -0.7861 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6245 -4.0642 0.5446 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4672 -3.0846 1.7714 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2955 1.2849 2.4750 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7659 -0.1652 3.4413 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4687 0.1605 3.1471 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0428 -2.5824 -2.3471 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5084 -1.1437 -3.3192 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8756 -2.7846 -3.8327 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0778 -2.0785 -1.9287 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6828 -0.5108 -1.1909 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7540 -1.1053 -2.6057 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 41 1 0 0 0 0
2 15 1 0 0 0 0
2 44 1 0 0 0 0
3 16 1 0 0 0 0
3 45 1 0 0 0 0
4 20 1 0 0 0 0
4 27 1 0 0 0 0
5 21 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 26 1 0 0 0 0
8 30 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 15 1 0 0 0 0
9 31 1 0 0 0 0
10 12 1 0 0 0 0
10 16 1 0 0 0 0
10 32 1 0 0 0 0
11 13 1 0 0 0 0
11 17 1 0 0 0 0
11 33 1 0 0 0 0
12 14 1 0 0 0 0
12 34 1 0 0 0 0
13 14 1 0 0 0 0
13 18 2 0 0 0 0
14 19 2 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 22 2 0 0 0 0
17 23 1 0 0 0 0
18 20 1 0 0 0 0
18 39 1 0 0 0 0
19 21 1 0 0 0 0
19 40 1 0 0 0 0
20 21 2 0 0 0 0
22 25 1 0 0 0 0
22 42 1 0 0 0 0
23 24 2 0 0 0 0
23 43 1 0 0 0 0
24 26 1 0 0 0 0
25 26 2 0 0 0 0
27 46 1 0 0 0 0
27 47 1 0 0 0 0
28 48 1 0 0 0 0
28 49 1 0 0 0 0
28 50 1 0 0 0 0
29 51 1 0 0 0 0
29 52 1 0 0 0 0
29 53 1 0 0 0 0
30 54 1 0 0 0 0
30 55 1 0 0 0 0
30 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5R,6R,7R,8R)-6,7-bis(hydroxymethyl)-8-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-5-ol
4.2 InChl
InChI=1S/C22H26O8/c1-26-18-4-11(5-19(27-2)22(18)28-3)20-12-6-16-17(30-10-29-16)7-13(12)21(25)15(9-24)14(20)8-23/h4-7,14-15,20-21,23-25H,8-10H2,1-3H3/t14-,15-,20+,21-/m0/s1
4.3 InChlKey
HNOIIHCYJKCZRK-YJPXFSGGSA-N
4.4 Canonical SMILES
COC1=CC(=CC(=C1OC)OC)C2C(C(C(C3=CC4=C(C=C23)OCO4)O)CO)CO
4.5 lsomeric SMILES
COC1=CC(=CC(=C1OC)OC)[C@H]2[C@H]([C@@H]([C@H](C3=CC4=C(C=C23)OCO4)O)CO)CO
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
