3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 47 0 0 0 0 0 0 0999 V2000
-3.7927 -1.6479 0.2406 S 0 0 0 0 0 0 0 0 0 0 0 0
1.6303 1.6979 0.9028 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2878 2.3398 0.5667 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0526 0.4449 -0.4123 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1156 0.2743 -0.5360 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2505 -1.9666 -0.1862 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0524 -1.7608 -0.4909 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3825 1.0146 -0.4579 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3758 2.1272 -1.5069 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5608 1.5598 0.9597 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4007 3.2541 -1.1670 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5844 2.6896 1.2853 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6352 3.7980 0.2386 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2101 -0.9637 -0.2298 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7521 -3.2140 0.2019 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0715 -3.2219 0.4636 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8639 -4.4087 0.3038 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6284 -0.8837 0.2651 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0454 -0.5161 0.0956 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4980 0.7629 0.4195 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9380 -1.4679 -0.3975 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8433 1.0902 0.2503 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2834 -1.1406 -0.5666 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7360 0.1386 -0.2427 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2682 0.4492 -0.7615 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1268 1.7187 -2.4938 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3844 2.5541 -1.5849 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5829 1.9483 1.0585 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4516 0.7806 1.7211 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5078 4.0642 -1.8973 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3700 2.8879 -1.2495 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5649 2.2904 1.3475 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8216 3.1059 2.2711 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6124 4.2947 0.2797 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8806 4.5581 0.4702 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6477 -4.0812 0.7764 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4020 -4.6277 -0.6643 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4189 -5.2992 0.6173 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0700 -4.2356 1.0376 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0812 -0.3777 1.0818 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6094 -2.4726 -0.6505 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9684 -1.8920 -0.9501 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7217 1.4840 0.6375 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2427 2.3815 0.3845 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5170 -0.3350 -0.7615 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 16 1 0 0 0 0
2 20 1 0 0 0 0
2 43 1 0 0 0 0
3 22 1 0 0 0 0
3 44 1 0 0 0 0
4 24 1 0 0 0 0
4 45 1 0 0 0 0
5 8 1 0 0 0 0
5 14 2 0 0 0 0
6 7 1 0 0 0 0
6 14 1 0 0 0 0
6 15 1 0 0 0 0
7 18 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 25 1 0 0 0 0
9 11 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 12 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 13 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 13 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
16 36 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
18 19 1 0 0 0 0
18 40 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
20 22 1 0 0 0 0
21 23 2 0 0 0 0
21 41 1 0 0 0 0
22 24 2 0 0 0 0
23 24 1 0 0 0 0
23 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[(E)-(2-cyclohexylimino-4-methyl-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol
4.2 InChl
InChI=1S/C17H21N3O3S/c1-11-10-24-17(19-13-5-3-2-4-6-13)20(11)18-9-12-7-8-14(21)16(23)15(12)22/h7-10,13,21-23H,2-6H2,1H3/b18-9+,19-17?
4.3 InChlKey
RGGFUBMUOVFZEF-CQPAABLISA-N
4.4 Canonical SMILES
CC1=CSC(=NC2CCCCC2)N1N=CC3=C(C(=C(C=C3)O)O)O
4.5 lsomeric SMILES
CC1=CSC(=NC2CCCCC2)N1/N=C/C3=C(C(=C(C=C3)O)O)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
