3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 40 0 0 0 0 0 0 0999 V2000
-2.3195 -3.2278 0.4615 S 0 0 0 0 0 0 0 0 0 0 0 0
1.4935 1.7322 0.8531 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7397 1.4620 1.2362 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4543 0.4344 -0.6920 O 0 5 0 0 0 0 0 0 0 0 0 0
6.5344 -1.5183 -1.0918 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9552 -0.6859 0.1633 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2002 -1.4069 -0.0086 N 0 0 0 0 0 0 0 0 0 0 0 0
6.4538 -0.3220 -0.7224 N 0 3 0 0 0 0 0 0 0 0 0 0
2.8197 -0.1333 0.0402 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4377 -0.4381 0.4159 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7293 1.1918 0.4502 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6165 -0.9495 0.0306 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7277 -1.2671 0.3877 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0636 -0.6348 -0.3510 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3240 0.9758 0.8656 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8433 2.0284 0.4805 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1905 0.1919 -0.3257 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0802 1.5208 0.0892 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8722 -1.6276 0.1803 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7164 -2.6285 0.5711 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9970 -0.2307 -0.2636 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3610 -0.3703 -0.4089 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3665 0.9922 -0.3534 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1307 0.7665 -0.6560 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1364 2.1289 -0.6003 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5184 2.0160 -0.7516 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7297 -1.9710 -0.3196 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1335 -1.6721 -0.6719 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7551 3.0611 0.8038 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9379 2.1880 0.1199 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1076 -3.2996 0.7703 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7904 -2.2363 0.0325 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8465 -1.3390 -0.3361 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3002 1.1358 -0.2457 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2068 0.6787 -0.7739 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6604 3.1023 -0.6753 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1178 2.9011 -0.9440 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 20 1 0 0 0 0
2 11 1 0 0 0 0
2 15 1 0 0 0 0
3 15 2 0 0 0 0
4 8 1 0 0 0 0
5 8 2 0 0 0 0
6 13 1 0 0 0 0
6 19 2 0 0 0 0
7 19 1 0 0 0 0
7 21 1 0 0 0 0
7 32 1 0 0 0 0
8 17 1 0 0 0 0
9 11 2 0 0 0 0
9 12 1 0 0 0 0
9 14 1 0 0 0 0
10 12 2 0 0 0 0
10 13 1 0 0 0 0
10 15 1 0 0 0 0
11 16 1 0 0 0 0
12 27 1 0 0 0 0
13 20 2 0 0 0 0
14 17 2 0 0 0 0
14 28 1 0 0 0 0
16 18 2 0 0 0 0
16 29 1 0 0 0 0
17 18 1 0 0 0 0
18 30 1 0 0 0 0
20 31 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
22 24 1 0 0 0 0
22 33 1 0 0 0 0
23 25 2 0 0 0 0
23 34 1 0 0 0 0
24 26 2 0 0 0 0
24 35 1 0 0 0 0
25 26 1 0 0 0 0
25 36 1 0 0 0 0
26 37 1 0 0 0 0
M CHG 2 4 -1 8 1
4. 国际命名与标识
4.1 IUPAC Name
3-(2-anilino-1,3-thiazol-4-yl)-6-nitrochromen-2-one
4.2 InChl
InChI=1S/C18H11N3O4S/c22-17-14(9-11-8-13(21(23)24)6-7-16(11)25-17)15-10-26-18(20-15)19-12-4-2-1-3-5-12/h1-10H,(H,19,20)
4.3 InChlKey
RHEDGOOZFWLFQK-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)NC2=NC(=CS2)C3=CC4=C(C=CC(=C4)[N+](=O)[O-])OC3=O
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
