3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 41 0 1 0 0 0 0 0999 V2000
-4.0176 0.1916 -1.1616 S 0 0 0 0 0 0 0 0 0 0 0 0
6.5031 2.7421 0.3060 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5935 0.3171 0.3217 O 0 5 0 0 0 0 0 0 0 0 0 0
-6.8662 0.3527 -1.7538 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5128 -0.1806 -0.6908 N 0 0 3 0 0 0 0 0 0 0 0 0
-0.8587 -0.0375 0.8880 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6003 0.0348 -0.1192 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4619 0.0747 1.3603 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.6423 0.2979 -0.5107 N 0 3 0 0 0 0 0 0 0 0 0 0
3.1594 -0.1495 -0.2945 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2565 1.0519 -0.8596 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1732 -1.4448 -0.9479 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4484 -1.3403 -0.1460 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1105 -1.3095 0.2473 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5326 1.0723 -0.0496 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7454 1.5527 0.4888 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6422 -2.0971 0.3362 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4836 -0.0877 0.4923 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1948 1.1032 0.3440 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3694 -2.5974 0.4006 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9322 0.0908 0.1607 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3234 0.2157 -0.0502 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8358 0.1469 1.2380 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6964 1.8187 -1.4085 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1351 0.8850 -1.4974 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5556 -2.1257 -1.5447 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0590 -1.2806 -1.5755 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8921 -2.3134 -0.3248 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0272 2.0320 -0.1487 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4015 0.8199 0.9670 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9349 1.7698 1.1899 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3883 -1.4792 0.8450 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8272 -2.2758 1.0433 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1107 -3.0620 0.1162 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7151 2.0602 0.5331 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1169 -2.6497 1.3805 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3884 -2.6955 -0.3835 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0355 -3.4640 0.3292 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9136 3.4055 -0.0916 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4377 0.1451 2.1375 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 22 1 0 0 0 0
2 16 1 0 0 0 0
2 39 1 0 0 0 0
3 9 1 0 0 0 0
4 9 2 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
6 7 2 0 0 0 0
6 18 1 0 0 0 0
7 21 1 0 0 0 0
8 21 2 0 0 0 0
8 23 1 0 0 0 0
9 22 1 0 0 0 0
10 13 2 0 0 0 0
10 15 1 0 0 0 0
11 16 1 0 0 0 0
11 24 1 0 0 0 0
11 25 1 0 0 0 0
12 17 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
13 14 1 0 0 0 0
13 28 1 0 0 0 0
14 18 2 0 0 0 0
14 20 1 0 0 0 0
15 19 2 0 0 0 0
15 29 1 0 0 0 0
16 30 1 0 0 0 0
16 31 1 0 0 0 0
17 32 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
18 19 1 0 0 0 0
19 35 1 0 0 0 0
20 36 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
22 23 2 0 0 0 0
23 40 1 0 0 0 0
M CHG 2 3 -1 9 1
4. 国际命名与标识
4.1 IUPAC Name
2-[N-ethyl-3-methyl-4-[(5-nitro-1,3-thiazol-2-yl)diazenyl]anilino]ethanol
4.2 InChl
InChI=1S/C14H17N5O3S/c1-3-18(6-7-20)11-4-5-12(10(2)8-11)16-17-14-15-9-13(23-14)19(21)22/h4-5,8-9,20H,3,6-7H2,1-2H3
4.3 InChlKey
UIHYHADQHHUIOF-UHFFFAOYSA-N
4.4 Canonical SMILES
CCN(CCO)C1=CC(=C(C=C1)N=NC2=NC=C(S2)[N+](=O)[O-])C
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
