3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 43 0 0 0 0 0 0 0999 V2000
-5.2004 0.0688 0.0346 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0472 -2.4479 -0.0529 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5847 2.3185 0.0232 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8428 -0.0762 0.0747 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0880 -0.3281 -0.1126 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8442 -0.0619 -0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2669 -1.3312 -0.0585 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0337 1.0734 -0.0194 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8794 -1.4650 -0.1081 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6461 0.9393 -0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3779 -0.4694 -0.1649 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7140 0.3375 0.1691 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2673 0.4833 0.2024 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2984 -0.6459 -0.6290 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5170 1.1820 0.9356 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4892 0.0597 0.1060 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6860 -0.7849 -0.6604 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9046 1.0432 0.9041 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8201 0.7846 -1.0314 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3744 -3.0035 1.2192 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6857 3.4257 0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3735 -1.1022 -0.7630 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4382 -2.4582 -0.1414 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9962 1.8029 -0.1074 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7173 -1.4440 -0.5050 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9270 1.4365 0.5969 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7159 -1.3111 -1.2595 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0803 1.9537 1.5650 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0744 -1.5658 -1.3054 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5252 1.7037 1.5036 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9733 1.8283 -0.7431 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8015 0.3364 -1.2120 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2421 0.7260 -1.9604 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4671 -3.3172 1.7452 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9289 -2.2799 1.8251 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0061 -3.8812 1.0576 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0416 3.4324 0.9005 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2959 4.3340 0.0616 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1165 3.4769 -0.9200 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1418 -0.9203 -1.8180 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0541 -2.0965 -0.4331 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4636 -1.0679 -0.6648 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 19 1 0 0 0 0
2 7 1 0 0 0 0
2 20 1 0 0 0 0
3 8 1 0 0 0 0
3 21 1 0 0 0 0
4 16 1 0 0 0 0
4 22 1 0 0 0 0
5 9 2 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
6 7 2 0 0 0 0
6 8 1 0 0 0 0
7 9 1 0 0 0 0
8 10 2 0 0 0 0
9 23 1 0 0 0 0
10 24 1 0 0 0 0
11 13 2 0 0 0 0
11 25 1 0 0 0 0
12 13 1 0 0 0 0
12 14 2 0 0 0 0
12 15 1 0 0 0 0
13 26 1 0 0 0 0
14 17 1 0 0 0 0
14 27 1 0 0 0 0
15 18 2 0 0 0 0
15 28 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
17 29 1 0 0 0 0
18 30 1 0 0 0 0
19 31 1 0 0 0 0
19 32 1 0 0 0 0
19 33 1 0 0 0 0
20 34 1 0 0 0 0
20 35 1 0 0 0 0
20 36 1 0 0 0 0
21 37 1 0 0 0 0
21 38 1 0 0 0 0
21 39 1 0 0 0 0
22 40 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1,2,3-trimethoxy-5-[(E)-2-(4-methoxyphenyl)ethenyl]benzene
4.2 InChl
InChI=1S/C18H20O4/c1-19-15-9-7-13(8-10-15)5-6-14-11-16(20-2)18(22-4)17(12-14)21-3/h5-12H,1-4H3/b6-5+
4.3 InChlKey
GGFQQRXTLIJXNY-AATRIKPKSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)C=CC2=CC(=C(C(=C2)OC)OC)OC
4.5 lsomeric SMILES
COC1=CC=C(C=C1)/C=C/C2=CC(=C(C(=C2)OC)OC)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
