3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 37 0 0 0 0 0 0 0999 V2000
-2.8430 -1.9989 -0.8289 S 0 0 0 0 0 0 0 0 0 0 0 0
2.9675 2.8899 -0.3379 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3814 0.2825 0.0117 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0873 -0.4512 0.1163 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2292 0.1068 1.3091 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3151 -0.1595 -1.1628 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7779 -1.4536 -0.8032 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1852 -0.1333 1.1316 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3358 -1.8201 0.3081 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5664 -2.1380 -0.7072 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0263 -0.8177 1.2273 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6314 -2.5518 0.4098 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1646 1.7561 -0.1857 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0098 -0.2681 -0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4550 0.1020 0.8603 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6946 0.7113 -1.3504 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5849 1.4517 1.1877 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8242 2.0610 -1.0230 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2695 2.4311 0.2460 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4272 -0.9536 1.5057 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1950 0.6209 1.2295 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7253 0.5192 2.1911 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6037 -1.2134 -1.0731 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2414 0.4294 -1.1758 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8363 -0.0103 -2.1385 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4423 -1.7405 -1.6107 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4001 0.6464 1.8572 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3383 -2.9184 -1.4286 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7143 -0.5626 2.0286 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4587 -3.6240 0.2594 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0630 -2.4600 1.4128 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7141 -0.6435 1.6077 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3448 0.4418 -2.3439 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9328 1.7400 2.1753 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5780 2.8238 -1.7558 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3706 3.4820 0.5009 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 14 1 0 0 0 0
2 13 3 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
3 13 1 0 0 0 0
4 7 2 0 0 0 0
4 8 1 0 0 0 0
5 20 1 0 0 0 0
5 21 1 0 0 0 0
5 22 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 10 1 0 0 0 0
7 26 1 0 0 0 0
8 11 2 0 0 0 0
8 27 1 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
10 28 1 0 0 0 0
11 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
15 17 1 0 0 0 0
15 32 1 0 0 0 0
16 18 2 0 0 0 0
16 33 1 0 0 0 0
17 19 2 0 0 0 0
17 34 1 0 0 0 0
18 19 1 0 0 0 0
18 35 1 0 0 0 0
19 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-methyl-2-[4-(phenylsulfanylmethyl)phenyl]propanenitrile
4.2 InChl
InChI=1S/C17H17NS/c1-17(2,13-18)15-10-8-14(9-11-15)12-19-16-6-4-3-5-7-16/h3-11H,12H2,1-2H3
4.3 InChlKey
XXGMJQMTZISMER-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C#N)C1=CC=C(C=C1)CSC2=CC=CC=C2
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
