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
-4.3107 -1.5825 -1.0252 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8524 0.4295 0.1120 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9738 -2.2855 0.5109 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6528 2.3755 -0.4664 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0657 -0.1441 0.0229 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7095 0.6963 0.1598 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5957 -0.2458 0.0225 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2585 0.7932 0.1792 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3269 -0.4075 -0.4286 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6611 1.0821 -0.2250 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8237 -1.2770 0.2703 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7185 -0.5010 -0.4464 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4837 1.7066 0.7303 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4927 0.5095 0.1240 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2153 -1.1812 0.2699 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0526 1.1778 -0.2255 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8752 1.6132 0.7124 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8297 0.0461 0.0219 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4485 -2.5711 -1.5855 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4735 -0.2178 1.2208 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2808 -3.5082 0.7564 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7988 3.4921 -0.7105 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2235 -1.2594 -0.0986 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1170 1.7968 0.3582 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7060 -1.1625 -0.8929 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0388 1.9390 -0.4458 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2975 -2.2067 0.4594 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0209 2.5740 1.1949 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4722 2.4042 1.1582 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9142 0.1208 0.0216 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8176 -3.0389 -0.8218 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8677 -2.1726 -2.4244 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0886 -3.3610 -1.9926 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2524 0.3171 2.1498 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1396 -1.2575 1.2969 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5551 -0.2089 1.0609 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6970 -3.8226 -0.1154 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6730 -3.4512 1.6659 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0386 -4.2799 0.9274 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2110 3.3577 -1.6250 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4444 4.3614 -0.8734 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1729 3.7202 0.1591 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 19 1 0 0 0 0
2 14 1 0 0 0 0
2 20 1 0 0 0 0
3 15 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 1 0 0 0 0
5 10 2 0 0 0 0
5 11 1 0 0 0 0
6 8 1 0 0 0 0
6 9 2 0 0 0 0
6 13 1 0 0 0 0
7 8 2 0 0 0 0
7 23 1 0 0 0 0
8 24 1 0 0 0 0
9 12 1 0 0 0 0
9 25 1 0 0 0 0
10 16 1 0 0 0 0
10 26 1 0 0 0 0
11 15 2 0 0 0 0
11 27 1 0 0 0 0
12 14 2 0 0 0 0
13 17 2 0 0 0 0
13 28 1 0 0 0 0
14 17 1 0 0 0 0
15 18 1 0 0 0 0
16 18 2 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-(3,4-dimethoxyphenyl)ethenyl]-3,5-dimethoxybenzene
4.2 InChl
InChI=1S/C18H20O4/c1-19-15-9-14(10-16(12-15)20-2)6-5-13-7-8-17(21-3)18(11-13)22-4/h5-12H,1-4H3/b6-5+
4.3 InChlKey
PTVAOGIYBMTHSN-AATRIKPKSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)C=CC2=CC(=CC(=C2)OC)OC)OC
4.5 lsomeric SMILES
COC1=C(C=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
