3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 37 0 0 0 0 0 0 0999 V2000
3.4775 -0.0361 0.3781 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4287 0.0700 -1.0165 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6559 -0.0790 2.4799 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2177 2.4941 0.0798 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1495 -2.5278 0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4914 1.2019 -0.1018 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4585 -1.2139 -0.1178 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1527 -0.0164 0.0547 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1361 1.2227 -0.4306 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1030 -1.1931 -0.4467 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5581 0.0252 -0.6031 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6492 3.3284 1.2424 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2440 3.3386 -1.2074 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1531 -3.3530 -1.2559 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5588 -3.3641 1.1939 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9715 0.0470 -0.9457 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0158 0.0318 -0.0806 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3463 0.0526 -0.5981 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8150 -0.0288 1.3314 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2657 2.3266 0.3468 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2039 -2.3688 0.3005 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3874 2.1680 -0.5547 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4458 -2.1221 -0.5839 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6222 3.6567 1.0492 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2579 4.2244 1.4064 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6471 2.7490 2.1724 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6730 2.7672 -2.0381 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8564 4.2358 -1.0657 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2421 3.6654 -1.5059 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1432 -3.6532 -1.5555 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7465 -4.2651 -1.1296 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5911 -2.7788 -2.0799 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5694 -2.7978 2.1319 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1459 -4.2765 1.3457 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5245 -3.6644 0.9950 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1637 0.0856 -2.0174 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9448 0.5984 -0.1906 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 37 1 0 0 0 0
2 18 3 0 0 0 0
3 19 3 0 0 0 0
4 6 1 0 0 0 0
4 12 1 0 0 0 0
4 13 1 0 0 0 0
4 20 1 0 0 0 0
5 7 1 0 0 0 0
5 14 1 0 0 0 0
5 15 1 0 0 0 0
5 21 1 0 0 0 0
6 8 2 0 0 0 0
6 9 1 0 0 0 0
7 8 1 0 0 0 0
7 10 2 0 0 0 0
9 11 2 0 0 0 0
9 22 1 0 0 0 0
10 11 1 0 0 0 0
10 23 1 0 0 0 0
11 16 1 0 0 0 0
12 24 1 0 0 0 0
12 25 1 0 0 0 0
12 26 1 0 0 0 0
13 27 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
16 17 2 0 0 0 0
16 36 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[[4-hydroxy-3,5-di(propan-2-yl)phenyl]methylidene]propanedinitrile
4.2 InChl
InChI=1S/C16H18N2O/c1-10(2)14-6-12(5-13(8-17)9-18)7-15(11(3)4)16(14)19/h5-7,10-11,19H,1-4H3
4.3 InChlKey
JSDJFOADLLJFQX-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)C1=CC(=CC(=C1O)C(C)C)C=C(C#N)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
