3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 39 0 1 0 0 0 0 0999 V2000
-3.1227 1.0117 2.2504 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2722 -1.1722 0.3283 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4051 0.3090 -1.1831 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7680 -0.4766 1.0829 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4538 0.7328 -0.6512 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0602 -0.6573 0.4861 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5510 1.0461 0.3929 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9800 1.1128 0.8223 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6579 0.1998 0.6465 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6641 0.2212 1.0924 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1118 0.9476 -0.4365 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8710 0.0744 0.1520 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1254 1.8080 -0.6976 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2070 1.7709 -1.1276 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8147 -0.1252 0.2767 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4073 0.3261 -1.1108 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1504 -1.1279 0.8014 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2232 -0.6247 -1.7243 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9661 -2.0787 0.1881 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5026 -1.8270 -1.0747 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2581 -0.4321 -0.2189 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5550 -1.0388 -0.2950 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3837 2.1056 0.5835 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9743 -0.3849 1.9364 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8258 2.4464 -1.2314 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5281 2.3669 -1.9759 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8059 -1.1203 1.8618 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2003 1.2595 -1.6271 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7362 -1.3540 1.7800 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4707 1.6068 2.6588 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6413 -0.4287 -2.7073 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1816 -3.0162 0.6923 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1298 -1.3096 1.2637 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1373 -2.5676 -1.5525 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2607 -1.6795 0.2404 H 1 0 0 0 0 0 0 0 0 0 0 0
7.9015 -0.0031 -0.2296 H 1 0 0 0 0 0 0 0 0 0 0 0
7.5048 -1.3660 -1.3378 H 1 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 30 1 0 0 0 0
2 21 1 0 0 0 0
2 22 1 0 0 0 0
3 21 2 0 0 0 0
4 9 1 0 0 0 0
4 15 1 0 0 0 0
4 27 1 0 0 0 0
5 11 1 0 0 0 0
5 15 2 0 0 0 0
6 15 1 0 0 0 0
6 21 1 0 0 0 0
6 33 1 0 0 0 0
7 8 1 0 0 0 0
7 10 2 0 0 0 0
7 13 1 0 0 0 0
8 12 1 0 0 0 0
8 23 1 0 0 0 0
9 10 1 0 0 0 0
9 11 2 0 0 0 0
10 24 1 0 0 0 0
11 14 1 0 0 0 0
12 16 2 0 0 0 0
12 17 1 0 0 0 0
13 14 2 0 0 0 0
13 25 1 0 0 0 0
14 26 1 0 0 0 0
16 18 1 0 0 0 0
16 28 1 0 0 0 0
17 19 2 0 0 0 0
17 29 1 0 0 0 0
18 20 2 0 0 0 0
18 31 1 0 0 0 0
19 20 1 0 0 0 0
19 32 1 0 0 0 0
20 34 1 0 0 0 0
22 35 1 0 0 0 0
22 36 1 0 0 0 0
22 37 1 0 0 0 0
M ISO 3 35 2 36 2 37 2
4. 国际命名与标识
4.1 IUPAC Name
trideuteriomethyl N-[6-[hydroxy(phenyl)methyl]-1H-benzimidazol-2-yl]carbamate
4.2 InChl
InChI=1S/C16H15N3O3/c1-22-16(21)19-15-17-12-8-7-11(9-13(12)18-15)14(20)10-5-3-2-4-6-10/h2-9,14,20H,1H3,(H2,17,18,19,21)/i1D3
4.3 InChlKey
IIQKUGXEGMZCLE-FIBGUPNXSA-N
4.4 Canonical SMILES
COC(=O)NC1=NC2=C(N1)C=C(C=C2)C(C3=CC=CC=C3)O
4.5 lsomeric SMILES
[2H]C([2H])([2H])OC(=O)NC1=NC2=C(N1)C=C(C=C2)C(C3=CC=CC=C3)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
