3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 47 0 0 0 0 0 0 0999 V2000
-5.1511 -2.6337 -0.0006 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1485 2.6337 -0.0007 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2027 2.0389 0.0012 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2023 -2.0384 0.0011 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0347 -0.6028 -0.0040 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0331 0.6037 -0.0041 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6347 -0.2861 0.0014 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6333 0.2841 0.0014 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9828 0.3091 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9816 -0.3100 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7589 -1.3289 -0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7570 1.3289 -0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2893 1.0281 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2885 -1.0279 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7045 -0.3035 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7030 0.3039 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3981 -1.0226 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3963 1.0219 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9284 1.3343 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9278 -1.3349 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5461 0.6315 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5628 -0.6291 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1205 -3.6198 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1175 3.6194 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6941 3.3715 0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6943 -3.3712 0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6302 -1.7876 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6283 1.7869 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5480 2.3503 0.0023 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5485 -2.3514 0.0025 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2778 1.7046 0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2886 -1.7007 0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1314 -1.5710 -0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5355 -0.2296 -0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5141 -3.5711 -0.9118 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5140 -3.5714 0.9100 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6125 -4.5982 -0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5110 3.5704 -0.9118 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5111 3.5708 0.9100 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6090 4.5980 -0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1243 3.5874 -0.9080 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1248 3.5860 0.9131 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5574 4.0452 0.0025 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1252 -3.5860 0.9132 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1246 -3.5874 -0.9080 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5580 -4.0444 0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 23 1 0 0 0 0
2 12 1 0 0 0 0
2 24 1 0 0 0 0
3 13 1 0 0 0 0
3 25 1 0 0 0 0
4 14 1 0 0 0 0
4 26 1 0 0 0 0
5 15 1 0 0 0 0
5 33 1 0 0 0 0
6 16 1 0 0 0 0
6 34 1 0 0 0 0
7 8 1 0 0 0 0
7 21 2 0 0 0 0
8 22 2 0 0 0 0
9 17 2 0 0 0 0
9 19 1 0 0 0 0
9 21 1 0 0 0 0
10 18 2 0 0 0 0
10 20 1 0 0 0 0
10 22 1 0 0 0 0
11 15 2 0 0 0 0
11 17 1 0 0 0 0
12 16 2 0 0 0 0
12 18 1 0 0 0 0
13 15 1 0 0 0 0
13 19 2 0 0 0 0
14 16 1 0 0 0 0
14 20 2 0 0 0 0
17 27 1 0 0 0 0
18 28 1 0 0 0 0
19 29 1 0 0 0 0
20 30 1 0 0 0 0
21 31 1 0 0 0 0
22 32 1 0 0 0 0
23 35 1 0 0 0 0
23 36 1 0 0 0 0
23 37 1 0 0 0 0
24 38 1 0 0 0 0
24 39 1 0 0 0 0
24 40 1 0 0 0 0
25 41 1 0 0 0 0
25 42 1 0 0 0 0
25 43 1 0 0 0 0
26 44 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[(E)-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylidenehydrazinylidene]methyl]-2,6-dimethoxyphenol
4.2 InChl
InChI=1S/C18H20N2O6/c1-23-13-5-11(6-14(24-2)17(13)21)9-19-20-10-12-7-15(25-3)18(22)16(8-12)26-4/h5-10,21-22H,1-4H3/b19-9+,20-10+
4.3 InChlKey
YARKTHNUMGKMGS-LQGKIZFRSA-N
4.4 Canonical SMILES
COC1=CC(=CC(=C1O)OC)C=NN=CC2=CC(=C(C(=C2)OC)O)OC
4.5 lsomeric SMILES
COC1=CC(=CC(=C1O)OC)/C=N/N=C/C2=CC(=C(C(=C2)OC)O)OC
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
