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
-2.4503 -1.3968 2.3407 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2374 -4.5843 0.2162 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1880 -3.0902 -0.9250 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9319 3.7852 -1.1359 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9305 3.4067 0.1541 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1248 0.5980 2.5742 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2860 0.0076 -2.0346 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0125 0.6903 0.5497 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6493 -2.2336 0.1354 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1717 -2.5039 0.2140 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3239 -0.8927 -0.5917 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8543 -1.3509 0.9701 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3318 0.2303 -0.3354 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5286 0.0061 0.3937 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0991 -3.4151 -0.5006 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8346 -2.7500 -1.1475 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1119 -0.4667 -0.2849 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0975 1.5041 -0.8957 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4411 1.0585 0.6009 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0186 2.5073 -0.6764 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1572 2.2917 0.0564 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0596 -0.4205 -1.3073 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4743 -0.1236 1.0178 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7843 0.2653 1.2979 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3696 -0.0315 -1.0272 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7318 0.3112 0.2754 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1474 4.3508 -0.6042 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0959 0.5241 3.5595 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8332 -0.3581 -3.3367 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3114 2.0806 0.4471 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3058 -2.1804 1.1784 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3312 -3.4079 0.8191 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4041 -1.0909 -1.6711 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9417 -1.4917 0.9623 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1822 -3.2763 -0.4273 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1550 -3.5493 -1.5561 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3695 -3.5889 -1.6716 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7968 -1.8713 -1.7978 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2131 1.7042 -1.4923 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3530 0.9036 1.1691 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7401 -2.2507 2.7047 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7228 -0.6983 -2.3000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6979 -0.1674 1.7736 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2456 -5.3222 -0.1932 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5933 -3.2449 -1.7952 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8873 5.1939 0.0461 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7553 4.7226 -1.4370 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2884 1.2354 3.3543 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7292 -0.5004 3.6852 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5433 0.8198 4.5142 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5087 -1.4037 -3.3728 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0660 0.3310 -3.7061 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6905 -0.2691 -4.0121 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3667 2.2233 0.6952 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7054 2.6583 1.1523 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1410 2.4372 -0.5737 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,7S,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+/m1/s1
4.3 InChlKey
HNOIIHCYJKCZRK-CALQCPNCSA-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
