3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 58 0 0 0 0 0 0 0999 V2000
-9.0242 0.2203 -0.9259 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.3466 -1.9110 1.5482 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3751 -1.7468 -0.1143 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7313 1.1030 0.0265 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3008 -0.1725 0.2365 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6621 -1.7695 1.0892 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0415 -0.1983 0.5844 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5785 -1.7651 -0.9727 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1515 0.6237 -0.1150 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1474 -0.1898 -0.9320 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4789 1.1905 1.1350 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1194 0.6185 -1.2185 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2006 1.9525 0.7808 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9680 1.8298 -0.2604 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8688 1.9360 0.9734 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6113 0.1171 -0.1630 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3017 -1.3536 1.0256 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3195 0.5924 1.5431 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4430 -0.8688 0.3647 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1121 1.1481 -0.9303 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8043 -0.8762 0.1558 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3875 -0.0199 0.2231 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4924 1.1622 -1.1564 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5104 -1.2937 -0.1575 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7086 -0.9835 -0.7311 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3292 0.1613 -0.6194 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3177 0.8999 0.6603 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9627 -1.0778 -1.2927 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5990 0.8245 0.1042 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9180 -0.1535 -0.8615 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4681 1.4716 -0.7322 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6038 -0.5040 -1.8788 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8654 -1.1101 -0.4058 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2265 0.3916 1.8431 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1713 1.8601 1.6602 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1209 1.4568 -1.8859 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8206 -0.0316 -1.7555 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4603 2.8536 0.2093 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2460 2.2852 1.7235 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5355 1.3230 -1.0510 H 1 0 0 0 0 0 0 0 0 0 0 0
1.7546 2.8347 -0.6483 H 1 0 0 0 0 0 0 0 0 0 0 0
3.7526 2.5203 0.6876 H 1 0 0 0 0 0 0 0 0 0 0 0
2.3822 2.5140 1.7665 H 1 0 0 0 0 0 0 0 0 0 0 0
3.9578 0.7502 2.4201 H 1 0 0 0 0 0 0 0 0 0 0 0
2.4495 0.0198 1.8837 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.0176 -2.5828 1.5765 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4892 1.9267 -1.3523 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4341 -1.6528 0.5754 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9163 1.9635 -1.7581 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5380 -2.5386 -1.6248 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0835 1.6537 1.4024 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2058 -1.8294 -2.0342 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3636 1.5297 0.4201 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9228 -0.1863 -1.2747 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
2 17 2 0 0 0 0
3 24 2 0 0 0 0
4 12 1 0 0 0 0
4 13 1 0 0 0 0
4 14 1 0 0 0 0
5 9 1 0 0 0 0
5 16 1 0 0 0 0
5 17 1 0 0 0 0
6 17 1 0 0 0 0
6 19 1 0 0 0 0
6 46 1 0 0 0 0
7 18 1 0 0 0 0
7 22 1 0 0 0 0
7 24 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
8 50 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 31 1 0 0 0 0
10 12 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 13 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 38 1 0 0 0 0
13 39 1 0 0 0 0
14 15 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 18 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 19 2 0 0 0 0
16 20 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
19 21 1 0 0 0 0
20 23 2 0 0 0 0
20 47 1 0 0 0 0
21 26 2 0 0 0 0
21 48 1 0 0 0 0
22 25 1 0 0 0 0
22 27 2 0 0 0 0
23 26 1 0 0 0 0
23 49 1 0 0 0 0
25 28 2 0 0 0 0
27 29 1 0 0 0 0
27 51 1 0 0 0 0
28 30 1 0 0 0 0
28 52 1 0 0 0 0
29 30 2 0 0 0 0
29 53 1 0 0 0 0
30 54 1 0 0 0 0
M ISO 6 40 2 41 2 42 2 43 2 44 2 45 2
4. 国际命名与标识
4.1 IUPAC Name
6-chloro-3-[1-[1,1,2,2,3,3-hexadeuterio-3-(2-oxo-3H-benzimidazol-1-yl)propyl]piperidin-4-yl]-1H-benzimidazol-2-one
4.2 InChl
InChI=1S/C22H24ClN5O2/c23-15-6-7-20-18(14-15)25-22(30)28(20)16-8-12-26(13-9-16)10-3-11-27-19-5-2-1-4-17(19)24-21(27)29/h1-2,4-7,14,16H,3,8-13H2,(H,24,29)(H,25,30)/i3D2,10D2,11D2
4.3 InChlKey
FGXWKSZFVQUSTL-WIQKFUDUSA-N
4.4 Canonical SMILES
C1CN(CCC1N2C3=C(C=C(C=C3)Cl)NC2=O)CCCN4C5=CC=CC=C5NC4=O
4.5 lsomeric SMILES
[2H]C([2H])(C([2H])([2H])N1CCC(CC1)N2C3=C(C=C(C=C3)Cl)NC2=O)C([2H])([2H])N4C5=CC=CC=C5NC4=O
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
