3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 48 0 0 0 0 0 0 0999 V2000
2.5958 -2.7352 -0.8309 S 0 0 0 0 0 0 0 0 0 0 0 0
0.8782 0.4481 0.5949 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0305 -0.4039 0.3190 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9241 -0.3002 -0.0653 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8778 -1.1420 -0.7388 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0400 -0.8934 -0.4919 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2055 -1.6142 0.3020 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8149 -0.8175 1.6078 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6690 -1.5816 1.6198 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2209 -1.8313 -0.2510 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0244 -2.3019 -0.1657 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8207 0.7211 0.1061 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6044 -1.3647 -0.5629 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0984 0.3944 -0.1029 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5699 -0.4457 0.1526 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0360 0.1682 -0.3229 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0012 -0.6155 -1.9469 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7123 -0.4551 2.7266 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7077 2.0321 0.5760 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9598 1.7747 -0.1007 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2768 -0.2072 -0.5196 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1979 0.9584 -0.2831 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8771 2.7989 0.6063 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1004 2.2740 0.1852 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0236 2.5712 -0.5245 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3404 0.5895 -0.9435 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2138 1.9788 -0.9458 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2339 -2.0524 2.4910 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2042 -3.3295 -0.4799 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9089 -0.9781 -2.4403 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9050 0.4586 -2.1364 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1520 -1.1076 -2.4315 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7549 0.6304 2.8620 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7270 -0.8284 2.5550 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3572 -0.8896 3.6672 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7604 2.4446 0.9040 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0371 2.2480 0.2246 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3874 -1.2883 -0.5229 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1543 0.5609 -0.6079 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8315 3.8243 0.9651 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9914 2.8956 0.2211 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9249 3.6528 -0.5266 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2672 0.1282 -1.2718 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0421 2.5990 -1.2759 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 13 1 0 0 0 0
2 15 2 0 0 0 0
3 6 1 0 0 0 0
3 8 1 0 0 0 0
3 14 1 0 0 0 0
4 12 1 0 0 0 0
4 13 1 0 0 0 0
4 15 1 0 0 0 0
5 13 2 0 0 0 0
5 16 1 0 0 0 0
6 7 2 0 0 0 0
6 17 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
8 9 2 0 0 0 0
8 18 1 0 0 0 0
9 28 1 0 0 0 0
10 11 2 0 0 0 0
10 15 1 0 0 0 0
11 29 1 0 0 0 0
12 16 1 0 0 0 0
12 19 2 0 0 0 0
14 20 2 0 0 0 0
14 21 1 0 0 0 0
16 22 2 0 0 0 0
17 30 1 0 0 0 0
17 31 1 0 0 0 0
17 32 1 0 0 0 0
18 33 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
19 23 1 0 0 0 0
19 36 1 0 0 0 0
20 25 1 0 0 0 0
20 37 1 0 0 0 0
21 26 2 0 0 0 0
21 38 1 0 0 0 0
22 24 1 0 0 0 0
22 39 1 0 0 0 0
23 24 2 0 0 0 0
23 40 1 0 0 0 0
24 41 1 0 0 0 0
25 27 2 0 0 0 0
25 42 1 0 0 0 0
26 27 1 0 0 0 0
26 43 1 0 0 0 0
27 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2E)-2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
4.2 InChl
InChI=1S/C22H17N3OS/c1-14-12-16(15(2)24(14)17-8-4-3-5-9-17)13-20-21(26)25-19-11-7-6-10-18(19)23-22(25)27-20/h3-13H,1-2H3/b20-13+
4.3 InChlKey
SJMYMKPBODEZSH-DEDYPNTBSA-N
4.4 Canonical SMILES
CC1=CC(=C(N1C2=CC=CC=C2)C)C=C3C(=O)N4C5=CC=CC=C5N=C4S3
4.5 lsomeric SMILES
CC1=CC(=C(N1C2=CC=CC=C2)C)/C=C/3\C(=O)N4C5=CC=CC=C5N=C4S3
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
