3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 49 0 1 0 0 0 0 0999 V2000
-0.1717 0.3725 -0.0889 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4440 -2.4833 -0.3253 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8134 -4.0138 -0.1282 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5164 1.3821 1.8626 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7473 2.3041 -0.4522 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4925 2.5317 -0.9805 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8033 -0.4437 -0.7618 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8326 -1.8480 -0.1361 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1240 0.2898 -0.6758 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3565 -0.2799 0.1168 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4908 -1.6622 -0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8682 -2.7657 -0.7799 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6988 -0.1025 0.6758 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4572 0.5000 0.4733 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8788 0.7297 1.0491 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7359 -2.2632 0.1808 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7231 0.5034 0.5655 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7414 0.7528 -1.8376 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8393 -1.4820 0.5245 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6482 1.2308 -0.1793 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9403 1.1802 0.6449 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9583 1.4295 -1.7582 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5578 1.6431 -0.5171 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8228 2.1202 0.2034 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4102 0.3745 2.3318 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4890 -0.5149 -1.8133 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0052 -1.8097 0.9485 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8845 -2.3764 -0.6782 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6566 -2.9269 -1.8422 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3454 1.5764 0.5796 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5499 1.5843 1.6548 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5506 0.1522 1.6973 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8518 -3.3381 0.0722 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2470 0.1546 1.4784 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2866 0.5934 -2.8116 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8033 -1.9611 0.6739 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0130 0.3821 -0.7726 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9793 1.7873 -0.8489 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4289 1.7845 -2.6712 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9107 -4.3614 -0.2282 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5334 1.5773 0.8346 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4793 3.0116 0.7378 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0236 2.5477 -1.3523 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2352 3.0962 -0.7062 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2566 0.2607 1.6472 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8866 -0.5802 2.4441 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7904 0.6822 3.3097 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 10 1 0 0 0 0
2 8 1 0 0 0 0
2 11 1 0 0 0 0
3 12 1 0 0 0 0
3 40 1 0 0 0 0
4 21 1 0 0 0 0
4 25 1 0 0 0 0
5 23 1 0 0 0 0
5 43 1 0 0 0 0
6 24 1 0 0 0 0
6 44 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 26 1 0 0 0 0
8 12 1 0 0 0 0
8 27 1 0 0 0 0
9 17 2 0 0 0 0
9 18 1 0 0 0 0
10 11 2 0 0 0 0
10 14 1 0 0 0 0
11 16 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
13 19 1 0 0 0 0
14 30 1 0 0 0 0
15 20 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
16 19 2 0 0 0 0
16 33 1 0 0 0 0
17 21 1 0 0 0 0
17 34 1 0 0 0 0
18 22 2 0 0 0 0
18 35 1 0 0 0 0
19 36 1 0 0 0 0
20 24 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
21 23 2 0 0 0 0
22 23 1 0 0 0 0
22 39 1 0 0 0 0
24 41 1 0 0 0 0
24 42 1 0 0 0 0
25 45 1 0 0 0 0
25 46 1 0 0 0 0
25 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[(2S,3S)-2-(hydroxymethyl)-6-(3-hydroxypropyl)-2,3-dihydro-1,4-benzodioxin-3-yl]-2-methoxyphenol
4.2 InChl
InChI=1S/C19H22O6/c1-23-16-10-13(5-6-14(16)22)19-18(11-21)24-15-7-4-12(3-2-8-20)9-17(15)25-19/h4-7,9-10,18-22H,2-3,8,11H2,1H3/t18-,19-/m0/s1
4.3 InChlKey
VSJGYMSTWHUFMX-OALUTQOASA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)C2C(OC3=C(O2)C=C(C=C3)CCCO)CO)O
4.5 lsomeric SMILES
COC1=C(C=CC(=C1)[C@H]2[C@@H](OC3=C(O2)C=C(C=C3)CCCO)CO)O
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
