3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 38 0 0 0 0 0 0 0999 V2000
-1.2707 2.1192 -0.0463 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4012 2.5217 0.1242 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9463 -1.9153 -1.1034 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1153 -2.5821 -0.5386 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1821 -2.4786 1.4816 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2811 -0.5122 -1.8319 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9294 -0.7026 0.2796 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8665 -0.1342 0.4311 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1103 0.0766 0.2394 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0120 1.5495 0.0730 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4899 -0.4988 0.3627 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1943 -0.1082 0.1599 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3494 1.2718 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5716 0.2996 0.3255 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0708 2.3261 0.0376 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3363 -0.9145 0.2004 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6075 -0.3485 0.0838 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4289 1.7724 0.1601 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6173 1.8433 -0.1164 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7475 1.0294 -0.0746 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8175 -1.2197 0.1304 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6495 -1.9594 0.5270 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6390 -0.4996 -0.6562 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0223 -0.9359 -0.2499 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9839 3.4010 -0.0836 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2308 -1.9905 0.3237 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7303 2.9167 -0.2401 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7311 1.4821 -0.1679 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3467 0.0904 1.2992 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7341 -1.9487 0.9442 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7287 -0.6354 0.2979 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9622 -1.6911 0.5390 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5860 -0.0722 0.1135 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5418 -1.3658 -1.1106 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7361 -2.4781 -1.0320 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1966 -3.5577 -0.4764 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 13 1 0 0 0 0
2 18 2 0 0 0 0
3 21 1 0 0 0 0
3 35 1 0 0 0 0
4 22 1 0 0 0 0
4 36 1 0 0 0 0
5 22 2 0 0 0 0
6 23 2 0 0 0 0
7 9 2 0 0 0 0
7 12 1 0 0 0 0
8 14 1 0 0 0 0
8 23 1 0 0 0 0
8 29 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
10 15 2 0 0 0 0
11 14 2 0 0 0 0
11 22 1 0 0 0 0
12 13 2 0 0 0 0
12 16 1 0 0 0 0
13 19 1 0 0 0 0
14 18 1 0 0 0 0
15 18 1 0 0 0 0
15 25 1 0 0 0 0
16 17 2 0 0 0 0
16 26 1 0 0 0 0
17 20 1 0 0 0 0
17 21 1 0 0 0 0
19 20 2 0 0 0 0
19 27 1 0 0 0 0
20 28 1 0 0 0 0
21 30 1 0 0 0 0
21 31 1 0 0 0 0
23 24 1 0 0 0 0
24 32 1 0 0 0 0
24 33 1 0 0 0 0
24 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-acetamido-8-(hydroxymethyl)-3-oxophenoxazine-1-carboxylic acid
4.2 InChl
InChI=1S/C16H12N2O6/c1-7(20)17-14-10(21)5-12-15(13(14)16(22)23)18-9-4-8(6-19)2-3-11(9)24-12/h2-5,19H,6H2,1H3,(H,17,20)(H,22,23)
4.3 InChlKey
PVALJFNMUZXLJQ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=O)NC1=C(C2=NC3=C(C=CC(=C3)CO)OC2=CC1=O)C(=O)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
