3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 44 0 0 0 0 0 0 0999 V2000
3.4877 1.5894 0.2123 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7599 -0.8008 1.5847 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5623 1.8237 -1.7648 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3174 1.5954 0.7550 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4084 0.5144 2.4619 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0319 -1.6127 -0.6854 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6779 0.5333 -0.0839 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8177 -0.6689 0.6095 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7093 0.6550 -1.0803 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9890 -1.7494 0.3068 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8805 -0.4253 -1.3830 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1564 -2.7541 -1.0054 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0028 -1.6246 -0.4744 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1942 -2.7526 -0.9094 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8203 -1.0853 0.7990 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9611 -1.0822 -1.3307 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5958 -0.0036 1.2160 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5540 0.5388 0.3596 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7366 -0.0005 -0.9139 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3078 2.0911 -0.8406 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3688 -0.4620 2.9138 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6530 2.7808 -1.2253 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8115 2.9000 0.4785 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1017 -2.6844 0.8502 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1396 -0.3219 -2.1720 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6621 -3.6622 -1.3238 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7397 -3.6491 -1.1929 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0871 -1.5048 1.4846 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1144 -1.4909 -2.3266 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4812 0.4170 -1.5861 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5397 1.3237 -1.5875 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8258 2.9506 -1.3145 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2492 2.4326 -0.4000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2279 -0.6133 3.5730 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0647 0.5880 2.9704 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5517 -1.1084 3.2493 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9681 3.0907 -0.2240 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6509 3.6576 -1.8784 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3606 2.3685 -1.1888 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0528 1.2299 2.5995 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8328 3.0454 0.9468 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7367 3.0585 -0.6020 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5095 3.6330 0.8922 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 20 1 0 0 0 0
2 8 1 0 0 0 0
2 21 1 0 0 0 0
3 9 1 0 0 0 0
3 22 1 0 0 0 0
4 18 1 0 0 0 0
4 23 1 0 0 0 0
5 17 1 0 0 0 0
5 40 1 0 0 0 0
6 10 2 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
8 10 1 0 0 0 0
9 11 2 0 0 0 0
10 24 1 0 0 0 0
11 25 1 0 0 0 0
12 14 2 0 0 0 0
12 26 1 0 0 0 0
13 14 1 0 0 0 0
13 15 2 0 0 0 0
13 16 1 0 0 0 0
14 27 1 0 0 0 0
15 17 1 0 0 0 0
15 28 1 0 0 0 0
16 19 2 0 0 0 0
16 29 1 0 0 0 0
17 18 2 0 0 0 0
18 19 1 0 0 0 0
19 30 1 0 0 0 0
20 31 1 0 0 0 0
20 32 1 0 0 0 0
20 33 1 0 0 0 0
21 34 1 0 0 0 0
21 35 1 0 0 0 0
21 36 1 0 0 0 0
22 37 1 0 0 0 0
22 38 1 0 0 0 0
22 39 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
23 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenol
4.2 InChl
InChI=1S/C18H20O5/c1-20-15-8-7-12(9-14(15)19)5-6-13-10-16(21-2)18(23-4)17(11-13)22-3/h5-11,19H,1-4H3/b6-5-
4.3 InChlKey
HVXBOLULGPECHP-WAYWQWQTSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)C=CC2=CC(=C(C(=C2)OC)OC)OC)O
4.5 lsomeric SMILES
COC1=C(C=C(C=C1)/C=C\C2=CC(=C(C(=C2)OC)OC)OC)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
