3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 44 0 1 0 0 0 0 0999 V2000
0.9051 0.5839 -0.3142 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8567 -2.1279 -0.1550 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0676 -4.1049 0.4626 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7721 0.7768 1.8978 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3173 0.9928 -0.4019 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0640 3.3689 0.2798 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1245 -0.5370 -0.7661 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4759 -1.7862 0.0585 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3288 -0.1280 -0.6655 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3369 -3.0137 -0.3434 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2235 0.2695 -0.1285 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6861 -1.0441 -0.0617 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8925 0.1400 0.5817 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1041 -0.0200 -1.8198 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1171 1.3327 0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0492 -1.2980 0.0937 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2325 0.5165 0.6745 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4439 0.3564 -1.7270 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0081 0.6247 -0.4798 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4782 1.0789 0.1744 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9445 -0.2351 0.2135 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4127 2.1854 0.3065 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3649 -0.3195 2.5915 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6040 2.3879 -0.4762 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3879 -0.7049 -1.8205 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3608 -1.6084 1.1367 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1440 -3.2879 -1.3856 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4127 -2.8689 -0.2108 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2957 0.0674 1.4873 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6787 -0.2266 -2.7982 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7402 2.3519 -0.0364 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4192 -2.3189 0.1335 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0425 0.4379 -2.6303 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0030 -0.4473 0.3411 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1341 -3.8803 1.3870 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4764 1.9224 0.4361 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7526 0.0481 3.5455 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6187 -1.0949 2.7919 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1954 -0.7373 2.0137 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2746 2.7964 -1.4369 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1211 2.9251 0.3462 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6861 2.5202 -0.3923 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 11 1 0 0 0 0
2 8 1 0 0 0 0
2 12 1 0 0 0 0
3 10 1 0 0 0 0
3 35 1 0 0 0 0
4 17 1 0 0 0 0
4 23 1 0 0 0 0
5 19 1 0 0 0 0
5 24 1 0 0 0 0
6 22 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 25 1 0 0 0 0
8 10 1 0 0 0 0
8 26 1 0 0 0 0
9 13 2 0 0 0 0
9 14 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 12 2 0 0 0 0
11 15 1 0 0 0 0
12 16 1 0 0 0 0
13 17 1 0 0 0 0
13 29 1 0 0 0 0
14 18 2 0 0 0 0
14 30 1 0 0 0 0
15 20 2 0 0 0 0
15 31 1 0 0 0 0
16 21 2 0 0 0 0
16 32 1 0 0 0 0
17 19 2 0 0 0 0
18 19 1 0 0 0 0
18 33 1 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
21 34 1 0 0 0 0
22 36 1 0 0 0 0
23 37 1 0 0 0 0
23 38 1 0 0 0 0
23 39 1 0 0 0 0
24 40 1 0 0 0 0
24 41 1 0 0 0 0
24 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxine-6-carbaldehyde
4.2 InChl
InChI=1S/C18H18O6/c1-21-13-6-4-12(8-15(13)22-2)18-17(10-20)23-14-5-3-11(9-19)7-16(14)24-18/h3-9,17-18,20H,10H2,1-2H3/t17-,18-/m1/s1
4.3 InChlKey
AQIYNEAMIVICCP-QZTJIDSGSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)[C@@H]2[C@H](OC3=C(O2)C=C(C=C3)C=O)CO)OC
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
