3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 37 0 0 0 0 0 0 0999 V2000
6.8210 0.6591 0.0039 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.9366 -0.0546 -0.0791 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1607 1.3851 -0.1374 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7944 0.6552 -0.0512 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6604 -1.3883 0.0654 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8665 -0.9380 -0.0116 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5135 1.8209 -0.0833 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7199 -0.1961 -0.0163 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2867 -1.4656 0.0565 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6568 0.0284 -0.0414 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4799 -1.1015 0.0109 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9302 -0.1038 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4448 -2.5893 0.1083 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9409 -2.3880 0.0845 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8297 1.0633 -0.1469 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2933 0.4590 -0.0161 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0937 0.6502 -0.8856 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1304 1.5503 1.2624 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5999 0.2429 -0.0816 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4218 -0.3320 0.0379 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8091 2.0426 -0.0792 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0025 1.0485 -0.0989 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7508 1.6644 -0.1049 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8540 -3.5929 0.1655 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5941 -3.2571 0.1244 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3790 1.8816 -0.7225 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.4152 -1.7937 0.0284 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8483 0.3005 -1.8941 H 1 0 0 0 0 0 0 0 0 0 0 0
-7.7999 1.4822 -0.9658 H 1 0 0 0 0 0 0 0 0 0 0 0
-7.5892 -0.1835 -0.3759 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.2130 1.8642 1.7713 H 1 0 0 0 0 0 0 0 0 0 0 0
-6.8251 2.3957 1.2508 H 1 0 0 0 0 0 0 0 0 0 0 0
-6.5661 0.7476 1.8676 H 1 0 0 0 0 0 0 0 0 0 0 0
5.5020 -1.4088 0.0946 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2218 3.0410 -0.1255 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 21 1 0 0 0 0
2 15 1 0 0 0 0
2 19 1 0 0 0 0
3 19 2 0 0 0 0
4 8 1 0 0 0 0
4 12 1 0 0 0 0
4 23 1 0 0 0 0
5 9 1 0 0 0 0
5 12 2 0 0 0 0
6 11 1 0 0 0 0
6 19 1 0 0 0 0
6 27 1 0 0 0 0
7 16 1 0 0 0 0
7 21 2 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
9 13 1 0 0 0 0
10 11 2 0 0 0 0
10 22 1 0 0 0 0
11 14 1 0 0 0 0
12 16 1 0 0 0 0
13 14 2 0 0 0 0
13 24 1 0 0 0 0
14 25 1 0 0 0 0
15 17 1 0 0 0 0
15 18 1 0 0 0 0
15 26 1 0 0 0 0
16 20 2 0 0 0 0
17 28 1 0 0 0 0
17 29 1 0 0 0 0
17 30 1 0 0 0 0
18 31 1 0 0 0 0
18 32 1 0 0 0 0
18 33 1 0 0 0 0
20 34 1 0 0 0 0
21 35 1 0 0 0 0
M ISO 7 26 2 28 2 29 2 30 2 31 2 32 2 33 2
4. 国际命名与标识
4.1 IUPAC Name
1,1,1,2,3,3,3-heptadeuteriopropan-2-yl N-[2-(1,3-thiazol-4-yl)-3H-benzimidazol-5-yl]carbamate
4.2 InChl
InChI=1S/C14H14N4O2S/c1-8(2)20-14(19)16-9-3-4-10-11(5-9)18-13(17-10)12-6-21-7-15-12/h3-8H,1-2H3,(H,16,19)(H,17,18)/i1D3,2D3,8D
4.3 InChlKey
QZWHWHNCPFEXLL-UNAVHCQLSA-N
4.4 Canonical SMILES
CC(C)OC(=O)NC1=CC2=C(C=C1)N=C(N2)C3=CSC=N3
4.5 lsomeric SMILES
[2H]C([2H])([2H])C([2H])(C([2H])([2H])[2H])OC(=O)NC1=CC2=C(C=C1)N=C(N2)C3=CSC=N3
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
