3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 33 0 1 0 0 0 0 0999 V2000
-4.5518 -0.1707 -0.4066 N 0 0 1 0 0 0 0 0 0 0 0 0
0.0943 -1.2774 -0.0207 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4948 0.8537 0.2061 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0740 -0.5810 -0.2521 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3715 -0.8379 0.1419 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1378 -0.4770 1.4264 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2117 -0.2376 -0.9934 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3434 0.3251 0.9538 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9307 -0.3826 0.1128 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4521 0.6773 -1.1737 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2698 -0.5714 -0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8755 0.7560 0.1292 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6036 -0.9679 -0.1163 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8566 1.7608 0.1739 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5669 0.0452 -0.0699 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2022 1.3860 0.0727 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9509 -0.3004 -0.1705 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3924 -1.9332 0.0450 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5384 0.0912 2.1456 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4691 -1.3974 1.9234 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8464 0.7586 -1.2765 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1907 -0.8750 -1.8840 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2149 0.1553 1.5938 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1037 1.3962 0.9639 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5839 0.2769 -2.1847 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0884 1.7078 -1.2575 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4432 0.7006 -0.7076 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0056 -2.2810 -0.1095 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8707 -2.0140 -0.2266 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5832 2.8053 0.2845 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9625 2.1640 0.1074 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 8 1 0 0 0 0
1 10 1 0 0 0 0
2 9 1 0 0 0 0
2 11 1 0 0 0 0
2 28 1 0 0 0 0
3 9 2 0 0 0 0
3 12 1 0 0 0 0
4 17 3 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 18 1 0 0 0 0
6 8 1 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
12 14 1 0 0 0 0
13 15 2 0 0 0 0
13 29 1 0 0 0 0
14 16 2 0 0 0 0
14 30 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
16 31 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(3S)-1-methylpyrrolidin-3-yl]-3H-benzimidazole-5-carbonitrile
4.2 InChl
InChI=1S/C13H14N4/c1-17-5-4-10(8-17)13-15-11-3-2-9(7-14)6-12(11)16-13/h2-3,6,10H,4-5,8H2,1H3,(H,15,16)/t10-/m0/s1
4.3 InChlKey
KVASDMAGUYUERI-JTQLQIEISA-N
4.4 Canonical SMILES
CN1CC[C@@H](C1)C2=NC3=C(N2)C=C(C=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
