3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 52 0 1 0 0 0 0 0999 V2000
7.8058 -0.6543 -0.2548 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5846 0.3038 0.0025 N 0 0 1 0 0 0 0 0 0 0 0 0
2.9908 -1.0050 0.5637 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5721 1.0726 -0.1060 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8491 1.6274 0.2841 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5865 -0.2901 0.6603 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3130 -0.1384 -0.5737 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0297 0.6513 1.7097 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2165 1.2998 1.0088 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4926 0.8394 -1.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0460 -0.0379 0.3601 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9140 0.8807 -0.5061 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2073 -0.4838 0.2049 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8019 -0.2247 -0.3863 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9194 0.8136 -0.2095 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5865 2.0052 -0.0865 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0088 0.2710 0.1116 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4956 -1.0196 0.2071 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6943 -1.6039 -0.6545 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9667 1.6398 -0.6509 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1179 -0.5467 0.3557 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5259 -0.1834 -0.2355 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2683 1.1230 -0.6572 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7957 -2.4339 -0.4152 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9878 -1.9112 0.0821 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0080 -1.9946 0.1867 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4816 -1.3170 1.0399 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4183 -1.0891 -1.1078 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0895 0.6061 -1.2736 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3754 0.0623 2.5685 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6719 1.4041 2.0843 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9012 2.2471 0.5527 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0268 1.5040 1.7156 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1786 1.8309 -1.3536 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4855 0.1907 -1.8880 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8259 -1.9387 0.9157 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2811 3.0400 -0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5615 2.2531 0.6341 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6279 -2.0387 0.5460 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7722 -2.0276 -1.0421 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7768 2.6562 -0.9807 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0464 -0.1408 0.7428 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0860 1.7544 -0.9970 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7185 -3.4984 -0.6201 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8307 -2.5741 0.2606 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7398 -2.1169 1.2417 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4941 -2.7145 -0.4595 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0799 -2.2031 0.1051 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 26 1 0 0 0 0
2 7 1 0 0 0 0
2 9 1 0 0 0 0
2 10 1 0 0 0 0
3 11 1 0 0 0 0
3 13 1 0 0 0 0
3 36 1 0 0 0 0
4 11 2 0 0 0 0
4 15 1 0 0 0 0
5 16 1 0 0 0 0
5 17 1 0 0 0 0
5 38 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 27 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 9 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 12 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
12 14 1 0 0 0 0
12 16 2 0 0 0 0
13 15 2 0 0 0 0
13 18 1 0 0 0 0
14 17 1 0 0 0 0
14 19 2 0 0 0 0
15 20 1 0 0 0 0
16 37 1 0 0 0 0
17 21 2 0 0 0 0
18 22 2 0 0 0 0
18 39 1 0 0 0 0
19 24 1 0 0 0 0
19 40 1 0 0 0 0
20 23 2 0 0 0 0
20 41 1 0 0 0 0
21 25 1 0 0 0 0
21 42 1 0 0 0 0
22 23 1 0 0 0 0
23 43 1 0 0 0 0
24 25 2 0 0 0 0
24 44 1 0 0 0 0
25 45 1 0 0 0 0
26 46 1 0 0 0 0
26 47 1 0 0 0 0
26 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(3S)-1-(1H-indol-3-ylmethyl)pyrrolidin-3-yl]-6-methoxy-1H-benzimidazole
4.2 InChl
InChI=1S/C21H22N4O/c1-26-16-6-7-19-20(10-16)24-21(23-19)14-8-9-25(12-14)13-15-11-22-18-5-3-2-4-17(15)18/h2-7,10-11,14,22H,8-9,12-13H2,1H3,(H,23,24)/t14-/m0/s1
4.3 InChlKey
HXSMLQLGFTUNJW-AWEZNQCLSA-N
4.4 Canonical SMILES
COC1=CC2=C(C=C1)N=C(N2)[C@H]3CCN(C3)CC4=CNC5=CC=CC=C54
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
