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
-2.3520 2.3859 -0.0056 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0130 -2.2921 -0.1829 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2501 2.3935 0.3135 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0080 -0.6650 -0.0123 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9230 0.0326 0.2267 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9143 -0.3780 -0.0639 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8051 1.1018 0.0708 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4853 0.2505 0.3128 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4603 -0.6076 -0.1337 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3903 0.9135 0.0931 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7766 -1.4582 -0.1575 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4137 -1.2709 0.3022 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1528 -1.2411 -0.0922 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7666 1.1306 0.1583 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1778 0.8675 -0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6683 -0.4360 0.0661 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6478 0.0533 0.0656 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7864 -1.5053 0.2220 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0448 2.8870 -1.3044 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4394 -3.5885 -0.3437 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2938 3.4485 0.4025 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4407 -2.0218 0.0721 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2060 1.1805 0.7993 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1696 -1.5396 -0.6133 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6893 1.7367 0.1301 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3403 -2.4444 -0.2774 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7595 -2.1273 0.4436 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8669 1.6998 -0.1301 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7205 0.2227 0.1166 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1000 -2.5414 0.2921 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9443 2.9094 -1.9278 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2712 2.2802 -1.7851 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6695 3.9084 -1.1969 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8319 -3.8705 0.5230 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2672 -4.3031 -0.3987 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8851 -3.6699 -1.2849 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6521 3.3391 1.2835 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7183 3.5503 -0.5239 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8539 4.3805 0.5319 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5326 -2.0185 -0.0092 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1939 -2.4633 1.0436 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0600 -2.6185 -0.7638 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 19 1 0 0 0 0
2 13 1 0 0 0 0
2 20 1 0 0 0 0
3 14 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 7 2 0 0 0 0
5 8 1 0 0 0 0
5 12 1 0 0 0 0
6 9 1 0 0 0 0
6 10 2 0 0 0 0
6 11 1 0 0 0 0
7 15 1 0 0 0 0
8 9 2 0 0 0 0
8 23 1 0 0 0 0
9 24 1 0 0 0 0
10 14 1 0 0 0 0
10 25 1 0 0 0 0
11 13 2 0 0 0 0
11 26 1 0 0 0 0
12 18 2 0 0 0 0
12 27 1 0 0 0 0
13 17 1 0 0 0 0
14 17 2 0 0 0 0
15 16 2 0 0 0 0
15 28 1 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-[(E)-2-(2,4-dimethoxyphenyl)ethenyl]-3,5-dimethoxybenzene
4.2 InChl
InChI=1S/C18H20O4/c1-19-15-8-7-14(18(12-15)22-4)6-5-13-9-16(20-2)11-17(10-13)21-3/h5-12H,1-4H3/b6-5+
4.3 InChlKey
JDBCWSHYEQUBLW-AATRIKPKSA-N
4.4 Canonical SMILES
COC1=CC(=C(C=C1)C=CC2=CC(=CC(=C2)OC)OC)OC
4.5 lsomeric SMILES
COC1=CC(=C(C=C1)/C=C/C2=CC(=CC(=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
