3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 38 0 0 0 0 0 0 0999 V2000
-6.8094 -0.5039 0.1818 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4511 -0.8547 0.0119 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4613 2.6912 -1.0836 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2324 2.7974 0.7006 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6625 -0.4258 0.3426 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3112 -0.6032 -0.1480 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1931 -0.3999 0.4008 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4115 0.0979 1.3964 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3073 -0.9754 -0.7655 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3779 0.5854 -0.0286 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8605 -0.5169 -0.2048 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4496 -0.4778 0.2340 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0820 0.5694 0.0421 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8050 0.0719 1.3422 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7007 -1.0016 -0.8197 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0717 -0.3146 -1.2811 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9419 -0.9759 1.0390 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4630 -0.3989 -1.2273 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3330 -1.0602 1.0929 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0936 -0.7717 -0.0402 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9775 1.7484 -0.6102 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7186 1.7995 0.4051 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4033 -1.0806 -0.9805 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7650 -1.2936 0.8523 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9233 0.5290 2.2671 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7359 -1.3878 -1.5938 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3842 -1.4549 -0.4874 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3831 0.4811 2.1662 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1365 -1.4432 -1.7094 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5949 -0.0233 -2.2140 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3627 -1.2044 1.9305 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0501 -0.1732 -2.1132 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8123 -1.3520 2.0236 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4891 -1.0174 -0.8538 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1538 -2.1429 -1.0749 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1534 -0.5135 -1.8836 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7160 -1.1257 0.9077 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 23 1 0 0 0 0
2 20 1 0 0 0 0
2 37 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 8 2 0 0 0 0
5 9 1 0 0 0 0
6 11 1 0 0 0 0
6 16 2 0 0 0 0
6 17 1 0 0 0 0
7 10 2 3 0 0 0
7 24 1 0 0 0 0
8 14 1 0 0 0 0
8 25 1 0 0 0 0
9 15 2 0 0 0 0
9 26 1 0 0 0 0
10 13 1 0 0 0 0
10 21 1 0 0 0 0
11 13 2 3 0 0 0
11 27 1 0 0 0 0
12 14 2 0 0 0 0
12 15 1 0 0 0 0
13 22 1 0 0 0 0
14 28 1 0 0 0 0
15 29 1 0 0 0 0
16 18 1 0 0 0 0
16 30 1 0 0 0 0
17 19 2 0 0 0 0
17 31 1 0 0 0 0
18 20 2 0 0 0 0
18 32 1 0 0 0 0
19 20 1 0 0 0 0
19 33 1 0 0 0 0
23 34 1 0 0 0 0
23 35 1 0 0 0 0
23 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(4-hydroxyphenyl)methylidene]-3-[(4-methoxyphenyl)methylidene]butanedinitrile
4.2 InChl
InChI=1S/C19H14N2O2/c1-23-19-8-4-15(5-9-19)11-17(13-21)16(12-20)10-14-2-6-18(22)7-3-14/h2-11,22H,1H3
4.3 InChlKey
AHAWJPTYIMZDQS-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)C=C(C#N)C(=CC2=CC=C(C=C2)O)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
