3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 39 0 1 0 0 0 0 0999 V2000
-0.9274 2.0725 -0.1005 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1084 -0.1890 -0.3181 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5263 -2.7205 -0.0033 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9432 3.2611 -0.5290 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2573 2.2359 -0.1644 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5349 -2.4802 0.1463 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5665 0.8830 0.4395 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0341 0.9658 -0.0285 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8949 -0.3693 -0.0760 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7792 -0.3488 0.1765 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0919 -1.4888 -0.5809 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5903 -1.4224 -0.5455 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4948 0.9654 1.9747 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5765 -0.3111 -0.0818 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2017 0.9424 -0.1384 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4129 2.1899 -0.2646 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3807 -1.4581 0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6003 1.0415 -0.1157 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7733 -1.3564 0.0461 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3822 -0.1080 -0.0239 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9507 -2.3050 0.1666 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0755 1.2488 -1.0910 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5597 1.7839 0.4823 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8649 -0.5789 1.2449 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4106 -1.5010 -1.6303 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0773 -2.2856 -0.9619 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9948 1.8716 2.3360 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9591 0.0991 2.4568 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4602 1.0325 2.3299 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9350 -2.4472 0.0995 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5884 -1.0167 -0.1467 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4857 -2.7910 -0.1431 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4590 0.0231 -0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2176 2.0873 -0.1348 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2741 -1.7393 1.0469 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3162 -1.8664 -0.7682 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3977 -3.3014 0.2468 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 16 1 0 0 0 0
2 10 1 0 0 0 0
2 31 1 0 0 0 0
3 11 1 0 0 0 0
3 32 1 0 0 0 0
4 16 2 0 0 0 0
5 18 1 0 0 0 0
5 34 1 0 0 0 0
6 19 1 0 0 0 0
6 21 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
8 10 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 12 2 0 0 0 0
9 14 1 0 0 0 0
10 11 1 0 0 0 0
10 24 1 0 0 0 0
11 12 1 0 0 0 0
11 25 1 0 0 0 0
12 26 1 0 0 0 0
13 27 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
14 15 2 0 0 0 0
14 17 1 0 0 0 0
15 16 1 0 0 0 0
15 18 1 0 0 0 0
17 19 2 0 0 0 0
17 30 1 0 0 0 0
18 20 2 0 0 0 0
19 20 1 0 0 0 0
20 33 1 0 0 0 0
21 35 1 0 0 0 0
21 36 1 0 0 0 0
21 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3R,4aS)-2,3,7-trihydroxy-9-methoxy-4a-methyl-3,4-dihydro-2H-benzo[c]chromen-6-one
4.2 InChl
InChI=1S/C15H16O6/c1-15-6-12(18)10(16)5-9(15)8-3-7(20-2)4-11(17)13(8)14(19)21-15/h3-5,10,12,16-18H,6H2,1-2H3/t10-,12-,15+/m1/s1
4.3 InChlKey
MMHTXEATDNFMMY-HCKVZZMMSA-N
4.4 Canonical SMILES
CC12CC(C(C=C1C3=C(C(=CC(=C3)OC)O)C(=O)O2)O)O
4.5 lsomeric SMILES
C[C@]12C[C@H]([C@@H](C=C1C3=C(C(=CC(=C3)OC)O)C(=O)O2)O)O
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
