3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 38 0 1 0 0 0 0 0999 V2000
-3.4210 2.8785 0.3453 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3874 1.8089 -0.0233 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4195 -4.0740 0.0101 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7257 -2.0779 0.3483 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4104 -2.1335 -0.7096 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4516 -0.7427 0.3473 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4615 -1.0916 -0.5280 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4321 0.0298 1.4913 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1101 -0.3404 -0.7977 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3294 0.1485 -1.1526 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5768 -1.3572 0.2665 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0985 1.2553 1.4905 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7765 0.8850 -0.7987 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6745 -3.1964 0.1568 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3128 1.1231 -0.9829 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5602 -0.3825 0.4363 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7707 1.6830 0.3455 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4282 0.8577 -0.1884 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0879 3.2549 -0.8586 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5014 1.4715 0.8020 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2592 -2.2218 1.3334 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0005 -2.0646 -1.7271 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8820 -3.1265 -0.6767 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9116 -0.2915 2.3883 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1277 -0.9511 -1.6954 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4804 0.3684 -1.7927 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6892 -2.3190 0.7601 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0901 1.8726 2.3846 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2788 1.1558 -1.7211 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2067 2.0857 -1.4757 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3997 -0.6548 1.0668 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5500 4.2315 -0.6805 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8966 2.5586 -1.1051 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3823 3.3814 -1.6867 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0776 0.6409 0.3804 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1930 1.2803 1.8355 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1643 2.3426 0.8222 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 19 1 0 0 0 0
2 18 1 0 0 0 0
2 20 1 0 0 0 0
3 14 3 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 14 1 0 0 0 0
4 21 1 0 0 0 0
5 7 1 0 0 0 0
5 22 1 0 0 0 0
5 23 1 0 0 0 0
6 8 2 0 0 0 0
6 9 1 0 0 0 0
7 10 2 0 0 0 0
7 11 1 0 0 0 0
8 12 1 0 0 0 0
8 24 1 0 0 0 0
9 13 2 0 0 0 0
9 25 1 0 0 0 0
10 15 1 0 0 0 0
10 26 1 0 0 0 0
11 16 2 0 0 0 0
11 27 1 0 0 0 0
12 17 2 0 0 0 0
12 28 1 0 0 0 0
13 17 1 0 0 0 0
13 29 1 0 0 0 0
15 18 2 0 0 0 0
15 30 1 0 0 0 0
16 18 1 0 0 0 0
16 31 1 0 0 0 0
19 32 1 0 0 0 0
19 33 1 0 0 0 0
19 34 1 0 0 0 0
20 35 1 0 0 0 0
20 36 1 0 0 0 0
20 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2,3-bis(4-methoxyphenyl)propanenitrile
4.2 InChl
InChI=1S/C17H17NO2/c1-19-16-7-3-13(4-8-16)11-15(12-18)14-5-9-17(20-2)10-6-14/h3-10,15H,11H2,1-2H3
4.3 InChlKey
WXTLYNYQEYBSHU-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)CC(C#N)C2=CC=C(C=C2)OC
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
