3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 35 0 0 0 0 0 0 0999 V2000
-2.5894 -0.8564 -0.1202 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4456 1.8490 0.0643 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6174 -2.9638 -0.3683 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3827 3.0688 0.1471 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4449 0.2940 0.0409 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6041 0.5561 -0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2331 -0.6870 -0.1217 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7446 1.6281 0.1242 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4167 1.7574 0.0950 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2402 0.0599 1.3309 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4013 0.2964 -1.1575 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7978 0.5943 -0.0383 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5657 -0.5650 -0.1529 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4744 -1.8571 -0.2391 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9202 -1.7975 -0.2540 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0156 -0.4588 -0.1644 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6077 0.7336 -0.0657 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8300 1.9783 0.0574 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9660 -3.6302 0.8428 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3558 2.5227 0.2164 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9502 2.7327 0.1596 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9762 0.8517 1.5093 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7691 -0.8999 1.2951 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5715 0.0102 2.1988 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1445 1.0986 -1.0894 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8485 0.4184 -2.0969 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9325 -0.6596 -1.2354 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9743 -2.8200 -0.3196 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6207 -1.3531 -0.2603 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6889 0.8177 -0.0764 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5781 -4.5005 0.5907 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5452 -2.9748 1.5008 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0648 -3.9753 1.3593 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 7 1 0 0 0 0
2 12 1 0 0 0 0
2 18 1 0 0 0 0
3 15 1 0 0 0 0
3 19 1 0 0 0 0
4 18 2 0 0 0 0
5 8 1 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 12 2 0 0 0 0
7 14 2 0 0 0 0
8 9 2 0 0 0 0
8 20 1 0 0 0 0
9 21 1 0 0 0 0
10 22 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
12 13 1 0 0 0 0
13 15 2 0 0 0 0
13 16 1 0 0 0 0
14 15 1 0 0 0 0
14 28 1 0 0 0 0
16 17 2 0 0 0 0
16 29 1 0 0 0 0
17 18 1 0 0 0 0
17 30 1 0 0 0 0
19 31 1 0 0 0 0
19 32 1 0 0 0 0
19 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-methoxy-8,8-dimethylpyrano[2,3-f]chromen-2-one
4.2 InChl
InChI=1S/C15H14O4/c1-15(2)7-6-10-12(19-15)8-11(17-3)9-4-5-13(16)18-14(9)10/h4-8H,1-3H3
4.3 InChlKey
ZNMRQYJUVCXNGK-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(C=CC2=C3C(=C(C=C2O1)OC)C=CC(=O)O3)C
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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 白花丹 |
Whiteflower Leadword |
Plumbago zeylanica |
7. 相关靶点
8. 相关疾病
