3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 43 0 0 0 0 0 0 0999 V2000
0.5680 0.0013 1.8706 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5745 -0.0031 -0.7247 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6001 0.0034 2.9794 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9772 -4.7087 -0.4304 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9884 4.7022 -0.4313 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3004 0.0041 -1.7022 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0821 0.0004 0.4905 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3635 0.0016 -0.2792 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7338 -1.2594 0.2774 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7367 1.2581 0.2769 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4354 0.0031 0.5953 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9931 -1.1830 -0.3283 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9961 1.1784 -0.3284 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9366 0.0031 1.9620 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5811 0.0014 -1.6481 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2470 -2.5261 0.6460 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2528 2.5261 0.6448 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7501 0.0041 0.1671 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7426 -2.3392 -0.5701 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7487 2.3328 -0.5698 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9000 0.0025 -2.1115 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9773 0.0037 -1.2094 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9979 -3.6791 0.4112 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0068 3.6774 0.4101 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2450 -3.5857 -0.1988 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2541 3.5806 -0.1990 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7534 0.0003 -2.3494 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7278 -2.6297 1.1160 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7220 2.6322 1.1141 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5712 0.0050 0.8762 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7176 -2.2589 -1.0455 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7244 2.2572 -1.0443 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0824 0.0022 -3.1838 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6005 -4.6472 0.7040 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6057 4.6434 0.7048 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0800 0.0044 -1.0580 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4688 0.0034 -2.6994 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8133 -4.4575 -0.8592 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4930 5.4754 -0.1108 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 14 1 0 0 0 0
2 12 1 0 0 0 0
2 13 1 0 0 0 0
3 14 2 0 0 0 0
4 25 1 0 0 0 0
4 38 1 0 0 0 0
5 26 1 0 0 0 0
5 39 1 0 0 0 0
6 22 1 0 0 0 0
6 36 1 0 0 0 0
6 37 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
8 11 2 0 0 0 0
8 15 1 0 0 0 0
9 12 2 0 0 0 0
9 16 1 0 0 0 0
10 13 2 0 0 0 0
10 17 1 0 0 0 0
11 14 1 0 0 0 0
11 18 1 0 0 0 0
12 19 1 0 0 0 0
13 20 1 0 0 0 0
15 21 2 0 0 0 0
15 27 1 0 0 0 0
16 23 2 0 0 0 0
16 28 1 0 0 0 0
17 24 2 0 0 0 0
17 29 1 0 0 0 0
18 22 2 0 0 0 0
18 30 1 0 0 0 0
19 25 2 0 0 0 0
19 31 1 0 0 0 0
20 26 2 0 0 0 0
20 32 1 0 0 0 0
21 22 1 0 0 0 0
21 33 1 0 0 0 0
23 25 1 0 0 0 0
23 34 1 0 0 0 0
24 26 1 0 0 0 0
24 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-amino-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
4.2 InChl
InChI=1S/C20H13NO5/c21-10-1-4-14-13(7-10)19(24)26-20(14)15-5-2-11(22)8-17(15)25-18-9-12(23)3-6-16(18)20/h1-9,22-23H,21H2
4.3 InChlKey
GZAJOEGTZDUSKS-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC2=C(C=C1N)C(=O)OC23C4=C(C=C(C=C4)O)OC5=C3C=CC(=C5)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
