3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 57 0 1 0 0 0 0 0999 V2000
-0.7784 1.2739 1.6280 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4884 -2.0310 -0.3924 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5177 3.3361 2.3760 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8802 -3.8224 -0.4953 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3344 -0.3998 1.2094 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9249 -1.9580 -0.3229 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0702 -0.9602 0.4179 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4432 0.6348 0.3554 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0134 0.2183 0.4047 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3723 -0.5471 0.1610 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6997 1.7432 -0.6141 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3854 -1.0728 0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1307 2.8689 0.0644 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8526 -1.7911 -0.2145 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0235 1.1099 0.8075 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1826 2.5770 1.4888 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7644 -0.4264 0.3184 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5667 1.7695 -1.9935 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7292 -1.4617 0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7167 -0.5657 0.4151 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3638 0.7196 0.8142 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6984 -2.8828 -0.4372 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4451 4.0534 -0.5756 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6080 -1.5176 0.1029 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0750 -2.7454 -0.2767 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8774 2.9534 -2.6688 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3136 4.0877 -1.9641 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1045 -0.0339 0.8350 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4450 -2.3020 0.0169 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0441 -1.3474 0.2753 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4896 0.9092 -0.2860 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6798 -2.3895 -1.4770 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7765 2.1230 1.1152 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1792 0.5409 0.5924 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2302 0.8968 -2.5432 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9440 -2.4701 -0.3235 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0797 1.4674 1.1364 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2811 -3.8428 -0.7323 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7815 4.9267 -0.0285 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7809 2.9980 -3.7502 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5503 4.9988 -2.5069 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8328 0.5124 1.7455 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0073 -0.5887 1.1222 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3851 -2.5802 0.5116 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7450 -3.0697 0.3631 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9138 0.3679 -1.1364 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6421 1.4914 -0.6587 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2499 1.6150 0.0645 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7985 -2.0821 -2.0482 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5174 -1.7595 -1.7894 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9213 -3.4194 -1.7593 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8062 -3.6016 -0.3070 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3020 -0.2857 1.3246 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 16 1 0 0 0 0
2 12 1 0 0 0 0
2 14 1 0 0 0 0
3 16 2 0 0 0 0
4 25 1 0 0 0 0
4 52 1 0 0 0 0
5 30 1 0 0 0 0
5 53 1 0 0 0 0
6 30 2 0 0 0 0
7 20 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
9 12 2 0 0 0 0
9 15 1 0 0 0 0
10 14 2 0 0 0 0
10 17 1 0 0 0 0
11 13 1 0 0 0 0
11 18 2 0 0 0 0
12 19 1 0 0 0 0
13 16 1 0 0 0 0
13 23 2 0 0 0 0
14 22 1 0 0 0 0
15 21 2 0 0 0 0
15 33 1 0 0 0 0
17 24 2 0 0 0 0
17 34 1 0 0 0 0
18 26 1 0 0 0 0
18 35 1 0 0 0 0
19 20 2 0 0 0 0
19 36 1 0 0 0 0
20 21 1 0 0 0 0
21 37 1 0 0 0 0
22 25 2 0 0 0 0
22 38 1 0 0 0 0
23 27 1 0 0 0 0
23 39 1 0 0 0 0
24 25 1 0 0 0 0
24 30 1 0 0 0 0
26 27 2 0 0 0 0
26 40 1 0 0 0 0
27 41 1 0 0 0 0
28 31 1 0 0 0 0
28 42 1 0 0 0 0
28 43 1 0 0 0 0
29 32 1 0 0 0 0
29 44 1 0 0 0 0
29 45 1 0 0 0 0
31 46 1 0 0 0 0
31 47 1 0 0 0 0
31 48 1 0 0 0 0
32 49 1 0 0 0 0
32 50 1 0 0 0 0
32 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6'-(diethylamino)-3'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-2'-carboxylic acid
4.2 InChl
InChI=1S/C25H21NO6/c1-3-26(4-2)14-9-10-18-21(11-14)31-22-13-20(27)16(23(28)29)12-19(22)25(18)17-8-6-5-7-15(17)24(30)32-25/h5-13,27H,3-4H2,1-2H3,(H,28,29)
4.3 InChlKey
LJYFQGHCZXNILU-UHFFFAOYSA-N
4.4 Canonical SMILES
CCN(CC)C1=CC2=C(C=C1)C3(C4=CC=CC=C4C(=O)O3)C5=C(O2)C=C(C(=C5)C(=O)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
