3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 58 0 1 0 0 0 0 0999 V2000
-2.8559 3.1416 -0.5511 S 0 0 0 0 0 0 0 0 0 0 0 0
2.5415 -1.1766 0.8577 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8230 0.9429 0.3469 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2742 2.4963 -0.5372 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8253 0.1967 -0.0241 N 0 0 0 0 0 0 0 0 0 0 0 0
7.0280 0.0700 0.2283 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8381 -0.3343 1.1392 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3312 -0.0892 1.4652 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0701 0.7951 0.4431 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3799 2.1515 0.2256 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1925 0.8644 0.5190 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9062 1.9719 0.1018 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6002 -1.5035 0.1992 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5334 2.0962 -0.2165 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4064 -2.7847 0.7154 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5755 -1.2961 -1.1798 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1878 -3.8587 -0.1474 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3571 -2.3699 -2.0427 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1631 -3.6512 -1.5266 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0337 1.9012 -0.4038 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1699 0.6356 0.1667 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1622 2.5923 -0.8452 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5628 0.7522 -0.1456 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4344 0.0611 0.2957 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4266 2.0178 -0.7162 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1289 -1.1353 -0.0503 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9967 0.8809 0.1447 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4939 -1.1885 0.1072 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3593 -2.3769 0.1531 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3315 -1.8030 1.2778 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3127 -0.5435 2.0812 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3876 0.4212 2.4366 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8635 -1.0405 1.5846 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1025 0.9601 0.7724 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1279 0.2602 -0.5131 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5872 2.8039 1.0826 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7969 2.6337 -0.6656 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4252 -2.9592 1.7878 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7513 -0.3259 -1.6338 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2031 3.4163 -0.9691 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0375 -4.8564 0.2544 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3447 -2.2103 -3.1170 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9946 -4.4875 -2.1986 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2833 0.1213 0.4999 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0697 3.5773 -1.2954 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2792 2.5789 -1.0894 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4192 -1.9303 -0.2297 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0594 1.9587 0.2201 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0234 -2.3980 -0.7165 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9771 -2.3658 1.0565 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7731 -3.3013 0.1561 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6054 -2.7764 1.6983 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6630 -2.0043 0.4334 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8408 -1.2422 2.0809 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 14 1 0 0 0 0
2 24 1 0 0 0 0
2 30 1 0 0 0 0
3 11 1 0 0 0 0
3 14 2 0 0 0 0
4 14 1 0 0 0 0
4 20 1 0 0 0 0
4 40 1 0 0 0 0
5 23 1 0 0 0 0
5 26 1 0 0 0 0
5 27 1 0 0 0 0
6 27 2 0 0 0 0
6 28 1 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 13 1 0 0 0 0
7 31 1 0 0 0 0
8 9 1 0 0 0 0
8 32 1 0 0 0 0
8 33 1 0 0 0 0
9 10 1 0 0 0 0
9 34 1 0 0 0 0
9 35 1 0 0 0 0
10 12 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 12 2 0 0 0 0
13 15 2 0 0 0 0
13 16 1 0 0 0 0
15 17 1 0 0 0 0
15 38 1 0 0 0 0
16 18 2 0 0 0 0
16 39 1 0 0 0 0
17 19 2 0 0 0 0
17 41 1 0 0 0 0
18 19 1 0 0 0 0
18 42 1 0 0 0 0
19 43 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
21 24 1 0 0 0 0
21 44 1 0 0 0 0
22 25 2 0 0 0 0
22 45 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
25 46 1 0 0 0 0
26 28 2 0 0 0 0
26 47 1 0 0 0 0
27 48 1 0 0 0 0
28 29 1 0 0 0 0
29 49 1 0 0 0 0
29 50 1 0 0 0 0
29 51 1 0 0 0 0
30 52 1 0 0 0 0
30 53 1 0 0 0 0
30 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
4.2 InChl
InChI=1S/C24H24N4OS/c1-16-14-28(15-25-16)20-12-11-18(13-21(20)29-2)26-24-27-23-19(9-6-10-22(23)30-24)17-7-4-3-5-8-17/h3-5,7-8,11-15,19H,6,9-10H2,1-2H3,(H,26,27)
4.3 InChlKey
VFSGAZRYSCNFDF-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CN(C=N1)C2=C(C=C(C=C2)NC3=NC4=C(S3)CCCC4C5=CC=CC=C5)OC
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
