3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 41 0 0 0 0 0 0 0999 V2000
7.1167 0.6219 0.2298 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1253 0.6274 -0.2385 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8839 -2.7797 -0.8776 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8445 -2.8291 0.8357 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9863 0.4676 0.3180 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9784 0.4665 -0.3030 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5169 0.4126 0.3484 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5251 0.4100 -0.3246 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7075 0.0457 1.4246 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7092 0.0710 -1.4231 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6259 0.9405 -0.8180 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6410 0.9162 0.8391 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7325 -0.6223 -0.0171 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7286 -0.6347 0.0233 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7572 0.5714 0.2585 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7657 0.5749 -0.2593 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1011 0.0980 1.3949 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1028 0.1254 -1.4014 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0195 0.9927 -0.8480 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0346 0.9705 0.8610 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3695 -1.8136 -0.4916 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3461 -1.8465 0.4710 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7234 1.1166 -0.9631 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7390 1.0969 0.9610 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0597 1.3290 0.7185 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0635 1.3335 -0.6720 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2083 -0.3248 2.3162 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2072 -0.2815 -2.3210 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0615 1.2718 -1.6858 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0841 1.2280 1.7197 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6703 -0.2315 2.2598 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6669 -0.1840 -2.2771 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4646 1.3712 -1.7619 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4851 1.3296 1.7800 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8072 1.0868 -0.8109 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4550 2.1624 -1.1472 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5035 0.4742 -1.8226 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4700 2.1379 1.1698 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5261 0.4354 1.8075 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8220 1.0727 0.8009 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 23 1 0 0 0 0
2 16 1 0 0 0 0
2 24 1 0 0 0 0
3 21 3 0 0 0 0
4 22 3 0 0 0 0
5 7 1 0 0 0 0
5 9 2 0 0 0 0
5 11 1 0 0 0 0
6 8 1 0 0 0 0
6 10 2 0 0 0 0
6 12 1 0 0 0 0
7 13 2 3 0 0 0
7 25 1 0 0 0 0
8 14 2 3 0 0 0
8 26 1 0 0 0 0
9 17 1 0 0 0 0
9 27 1 0 0 0 0
10 18 1 0 0 0 0
10 28 1 0 0 0 0
11 19 2 0 0 0 0
11 29 1 0 0 0 0
12 20 2 0 0 0 0
12 30 1 0 0 0 0
13 14 1 0 0 0 0
13 21 1 0 0 0 0
14 22 1 0 0 0 0
15 17 2 0 0 0 0
15 19 1 0 0 0 0
16 18 2 0 0 0 0
16 20 1 0 0 0 0
17 31 1 0 0 0 0
18 32 1 0 0 0 0
19 33 1 0 0 0 0
20 34 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
4. 国际命名与标识
4.1 IUPAC Name
2,3-bis[(4-methoxyphenyl)methylidene]butanedinitrile
4.2 InChl
InChI=1S/C20H16N2O2/c1-23-19-7-3-15(4-8-19)11-17(13-21)18(14-22)12-16-5-9-20(24-2)10-6-16/h3-12H,1-2H3
4.3 InChlKey
HCHFRAXBELVCGG-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)C=C(C#N)C(=CC2=CC=C(C=C2)OC)C#N
4.5 lsomeric SMILES
-
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
