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
6.8003 0.5897 0.1493 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.9518 0.0320 -0.4364 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1511 1.4397 -0.5139 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7820 0.6514 -0.1397 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6071 -1.3901 0.1627 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9019 -0.8721 -0.2097 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5193 1.7742 -0.1273 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6930 -0.1808 -0.0962 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2341 -1.4493 0.0933 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6772 0.0598 -0.2031 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5207 -1.0522 -0.1110 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9013 -0.1173 0.0194 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3720 -2.5550 0.1839 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0075 -2.3373 0.0793 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8229 1.0664 0.0356 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2731 0.4241 0.0284 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2665 0.6087 -0.1065 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4725 1.3967 1.4785 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6115 0.3106 -0.3977 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3841 -0.3766 0.1912 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8172 1.9774 -0.0800 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0027 1.0776 -0.3488 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7581 1.6546 -0.2669 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7611 -3.5574 0.3316 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6764 -3.1925 0.1494 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6874 1.9554 -0.5929 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4663 -1.7151 -0.1344 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9657 1.3825 0.2248 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4867 0.3615 -1.1506 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4466 -0.3014 0.4763 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1922 2.1049 1.9020 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4801 1.8463 1.5761 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4730 0.4923 2.0973 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4430 -1.4475 0.3289 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2489 2.9639 -0.1796 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
4. 国际命名与标识
4.1 IUPAC Name
propan-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)
4.3 InChlKey
QZWHWHNCPFEXLL-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)OC(=O)NC1=CC2=C(C=C1)N=C(N2)C3=CSC=N3
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
