3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 53 0 0 0 0 0 0 0999 V2000
3.2676 -1.0276 -1.3509 S 0 0 0 0 0 0 0 0 0 0 0 0
1.8700 -1.0326 -0.4964 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9702 -0.5417 -2.6851 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9535 -2.2874 -1.1397 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1971 -0.9515 0.2619 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4875 -2.2526 2.5384 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3431 -1.7165 0.0886 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8340 -0.2575 0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4971 -2.6633 -0.2973 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1583 -0.0330 0.7443 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7975 -2.3511 0.4534 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8389 -1.9218 -0.8721 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4685 -0.6852 0.9342 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1228 -2.0171 1.4625 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1860 0.4928 0.3307 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9554 1.7774 0.8227 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0814 0.2993 -0.7212 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2582 0.2026 -0.5628 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6200 2.8686 0.2629 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7459 1.3904 -1.2812 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5152 2.6750 -0.7890 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1045 -0.1520 0.4879 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1927 1.5293 -0.9884 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8853 0.8202 1.1129 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9735 2.5015 -0.3633 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8200 2.1471 0.6872 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6548 3.1865 1.3556 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9747 0.0219 -1.0493 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0858 0.4344 0.4128 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2189 -3.7088 -0.1107 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6930 -2.5814 -1.3755 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4352 1.0081 0.5558 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0067 -0.1373 1.8265 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6855 -2.5853 1.5200 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5753 -3.0166 0.0583 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2126 -2.9520 -0.8195 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5409 -1.7174 -1.9073 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1398 -1.5505 0.8388 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3417 -0.5472 2.0170 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2749 1.9444 1.6533 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2687 -0.6958 -1.1159 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4435 3.8684 0.6487 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4427 1.2400 -2.1006 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0333 3.5245 -1.2244 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1657 -1.1771 0.8420 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5352 1.8291 -1.7994 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5406 0.5319 1.9305 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9138 3.5319 -0.7038 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8253 2.9393 2.4089 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1620 4.1644 1.3322 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6238 3.2700 0.8535 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 2 0 0 0 0
1 4 2 0 0 0 0
1 18 1 0 0 0 0
2 12 1 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
5 13 1 0 0 0 0
6 14 3 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
7 14 1 0 0 0 0
8 10 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 11 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 15 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
16 19 1 0 0 0 0
16 40 1 0 0 0 0
17 20 2 0 0 0 0
17 41 1 0 0 0 0
18 22 2 0 0 0 0
18 23 1 0 0 0 0
19 21 2 0 0 0 0
19 42 1 0 0 0 0
20 21 1 0 0 0 0
20 43 1 0 0 0 0
21 44 1 0 0 0 0
22 24 1 0 0 0 0
22 45 1 0 0 0 0
23 25 2 0 0 0 0
23 46 1 0 0 0 0
24 26 2 0 0 0 0
24 47 1 0 0 0 0
25 26 1 0 0 0 0
25 48 1 0 0 0 0
26 27 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
27 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1-benzyl-4-cyanopiperidin-4-yl)methyl 4-methylbenzenesulfonate
4.2 InChl
InChI=1S/C21H24N2O3S/c1-18-7-9-20(10-8-18)27(24,25)26-17-21(16-22)11-13-23(14-12-21)15-19-5-3-2-4-6-19/h2-10H,11-15,17H2,1H3
4.3 InChlKey
IIZMJYGDVZSAJV-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC=C(C=C1)S(=O)(=O)OCC2(CCN(CC2)CC3=CC=CC=C3)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
