3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 40 0 1 0 0 0 0 0999 V2000
0.1622 -3.7551 -0.9383 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0701 -1.1397 2.8030 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3706 -1.4744 -0.5771 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0379 -0.2695 0.2859 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7301 -2.0951 -0.2615 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5963 -2.6331 -0.3907 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5244 -3.5971 -0.4295 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1135 0.8229 0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3797 0.3351 0.0557 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0593 -0.7409 1.7127 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9085 1.2023 1.0513 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0079 0.8959 1.1271 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1904 1.3297 -1.2519 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8992 0.2635 -1.2020 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8714 2.1810 0.8052 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2770 1.4368 0.9211 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1534 2.3083 -1.4980 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1684 0.8045 -1.4081 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9940 2.7339 -0.4694 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8572 1.3912 -0.3465 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3888 -1.2261 -1.6476 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1109 -1.8917 0.7440 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4843 -1.7296 -0.9689 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8530 -2.8547 0.6497 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5311 -2.5053 -0.9441 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2579 -4.0385 -1.1114 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6181 -4.1053 0.5368 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1850 -3.6659 -1.9552 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8585 0.8091 2.0580 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5815 0.9965 2.1180 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5645 1.0140 -2.0760 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3992 -0.1806 -2.0526 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5265 2.5129 1.6055 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8096 1.9033 1.7449 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2512 2.7369 -2.4912 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6202 0.7700 -2.3952 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7443 3.4953 -0.6613 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8442 1.8148 -0.5075 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 7 1 0 0 0 0
1 28 1 0 0 0 0
2 10 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 21 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
4 10 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 24 1 0 0 0 0
6 25 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 11 2 0 0 0 0
8 13 1 0 0 0 0
9 12 2 0 0 0 0
9 14 1 0 0 0 0
11 15 1 0 0 0 0
11 29 1 0 0 0 0
12 16 1 0 0 0 0
12 30 1 0 0 0 0
13 17 2 0 0 0 0
13 31 1 0 0 0 0
14 18 2 0 0 0 0
14 32 1 0 0 0 0
15 19 2 0 0 0 0
15 33 1 0 0 0 0
16 20 2 0 0 0 0
16 34 1 0 0 0 0
17 19 1 0 0 0 0
17 35 1 0 0 0 0
18 20 1 0 0 0 0
18 36 1 0 0 0 0
19 37 1 0 0 0 0
20 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2,2-diphenyl-2-[(3R)-pyrrolidin-3-yl]acetonitrile
4.2 InChl
InChI=1S/C18H18N2/c19-14-18(17-11-12-20-13-17,15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-10,17,20H,11-13H2/t17-/m0/s1
4.3 InChlKey
AQQVYYRHEMSRRM-KRWDZBQOSA-N
4.4 Canonical SMILES
C1CNCC1C(C#N)(C2=CC=CC=C2)C3=CC=CC=C3
4.5 lsomeric SMILES
C1CNC[C@H]1C(C#N)(C2=CC=CC=C2)C3=CC=CC=C3
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
