3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 39 0 0 0 0 0 0 0999 V2000
4.9987 -2.9973 -0.2416 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-5.0072 -2.9836 -0.2422 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.0009 0.9819 1.7134 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0034 -2.4172 -0.5354 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0038 3.1197 2.6014 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0003 0.3530 0.3923 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0023 1.5459 -0.5084 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2579 -0.4842 0.2668 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2596 -0.4805 0.2662 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0038 2.7041 0.2479 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1781 -1.8002 -0.2025 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1833 -1.7970 -0.2026 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0027 2.3525 1.6597 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0029 1.6177 -1.8927 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5259 0.0355 0.5821 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5263 0.0429 0.5807 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0062 3.9663 -0.3168 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3323 -2.5741 -0.3637 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3396 -2.5679 -0.3633 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0052 2.8802 -2.4928 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6770 -0.7390 0.4280 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6795 -0.7287 0.4269 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0070 4.0468 -1.7096 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5802 -2.0433 -0.0468 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5862 -2.0336 -0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0017 0.7206 -2.5028 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6320 1.0543 0.9464 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6298 1.0621 0.9445 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0075 4.8641 0.2907 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2480 -3.5936 -0.7338 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2580 -3.5879 -0.7329 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0057 2.9618 -3.5765 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6426 -0.3077 0.6795 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6440 -0.2946 0.6777 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0088 5.0190 -2.1947 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
2 25 1 0 0 0 0
3 6 1 0 0 0 0
3 13 1 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
5 13 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
7 10 1 0 0 0 0
7 14 2 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 1 0 0 0 0
10 17 2 0 0 0 0
11 18 1 0 0 0 0
12 19 1 0 0 0 0
14 20 1 0 0 0 0
14 26 1 0 0 0 0
15 21 2 0 0 0 0
15 27 1 0 0 0 0
16 22 2 0 0 0 0
16 28 1 0 0 0 0
17 23 1 0 0 0 0
17 29 1 0 0 0 0
18 24 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 23 2 0 0 0 0
20 32 1 0 0 0 0
21 24 1 0 0 0 0
21 33 1 0 0 0 0
22 25 1 0 0 0 0
22 34 1 0 0 0 0
23 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3',6'-dichlorospiro[2-benzofuran-3,9'-xanthene]-1-one
4.2 InChl
InChI=1S/C20H10Cl2O3/c21-11-5-7-15-17(9-11)24-18-10-12(22)6-8-16(18)20(15)14-4-2-1-3-13(14)19(23)25-20/h1-10H
4.3 InChlKey
LNBKJWCRFAZVLK-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C2C(=C1)C(=O)OC23C4=C(C=C(C=C4)Cl)OC5=C3C=CC(=C5)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
