3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 43 0 0 0 0 0 0 0999 V2000
0.6574 2.6671 -0.3473 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.4948 2.4273 -1.1246 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.5068 -2.7651 0.5333 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5.2750 -2.2919 -1.8327 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8606 1.6171 1.0301 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4090 1.0658 -0.0738 O 0 5 0 0 0 0 0 0 0 0 0 0
-7.4145 -1.0255 0.5935 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8894 -0.1829 0.0405 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6723 0.1219 0.6288 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2334 -0.2174 -0.4384 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.8080 -0.0032 0.1914 N 0 3 0 0 0 0 0 0 0 0 0 0
5.5071 0.0275 -1.2537 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7279 -0.4956 1.1807 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4891 -0.0981 0.1858 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9610 -0.9721 -2.2590 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1152 0.7815 1.9066 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8274 1.0932 -0.1120 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7657 -1.2059 0.6276 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4425 1.1766 0.0318 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3808 -1.1225 0.7715 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7192 0.0688 0.4734 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6291 -0.1642 -0.2821 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3181 1.0129 -0.5718 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3229 -1.2881 0.1641 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3982 -0.0581 0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7032 1.0659 -0.4153 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7080 -1.2351 0.3207 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3252 1.0487 -1.6076 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5946 -0.0960 -1.1859 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2262 -1.1753 1.8787 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6340 -1.0144 0.8442 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4327 -0.8161 -3.2341 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8784 -0.8952 -2.3994 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7481 0.5480 2.7681 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2419 1.3365 2.2646 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3917 1.9602 -0.4486 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2628 -2.1448 0.8571 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8278 -1.9923 1.1164 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8719 -2.4248 -0.9587 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2383 1.9852 0.3805 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2231 1.9934 -0.6460 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2319 -2.1223 0.6700 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
2 23 1 0 0 0 0
3 24 1 0 0 0 0
4 15 1 0 0 0 0
4 39 1 0 0 0 0
5 16 1 0 0 0 0
5 40 1 0 0 0 0
6 11 1 0 0 0 0
7 11 2 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
9 10 2 0 0 0 0
9 21 1 0 0 0 0
10 22 1 0 0 0 0
11 25 1 0 0 0 0
12 15 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 16 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 17 2 0 0 0 0
14 18 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
17 19 1 0 0 0 0
17 36 1 0 0 0 0
18 20 2 0 0 0 0
18 37 1 0 0 0 0
19 21 2 0 0 0 0
20 21 1 0 0 0 0
20 38 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
23 26 1 0 0 0 0
24 27 2 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
26 41 1 0 0 0 0
27 42 1 0 0 0 0
M CHG 2 6 -1 11 1
4. 国际命名与标识
4.1 IUPAC Name
2-[3-chloro-4-[(2,6-dichloro-4-nitrophenyl)diazenyl]-N-(2-hydroxyethyl)anilino]ethanol
4.2 InChl
InChI=1S/C16H15Cl3N4O4/c17-12-7-10(22(3-5-24)4-6-25)1-2-15(12)20-21-16-13(18)8-11(23(26)27)9-14(16)19/h1-2,7-9,24-25H,3-6H2
4.3 InChlKey
HXXLWTPFYWMBSC-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=C(C=C1N(CCO)CCO)Cl)N=NC2=C(C=C(C=C2Cl)[N+](=O)[O-])Cl
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
