3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
30 32 0 1 0 0 0 0 0999 V2000
-3.5276 -0.3622 -0.1666 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3604 -2.2379 -0.4715 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8716 -1.5641 -0.3741 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6781 1.9240 0.1568 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2502 -0.5401 -0.2029 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4791 -1.3566 -0.3152 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5863 0.7835 -0.0205 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0788 -0.9206 -0.2674 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0789 0.0611 -0.1375 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 1.4259 0.0544 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6416 1.7847 0.1124 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0353 0.9040 0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6489 -2.3972 0.7791 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4387 -0.2809 -0.1947 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7238 2.3926 0.1822 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4258 0.6968 -0.0655 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0695 2.0292 0.1225 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0852 -2.3422 0.7998 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5786 -1.7996 -1.3117 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9467 2.8168 0.2574 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6000 -1.9381 1.7735 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6358 -2.8666 0.7017 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8916 -3.1841 0.7306 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4710 3.4406 0.3295 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4778 0.4271 -0.1111 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8402 2.7880 0.2225 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4336 -2.7057 -0.7768 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2542 -2.2484 1.5065 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0166 -2.0336 1.2847 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1774 -3.3911 0.5047 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 12 1 0 0 0 0
2 8 1 0 0 0 0
2 27 1 0 0 0 0
3 14 1 0 0 0 0
3 18 1 0 0 0 0
4 12 2 0 0 0 0
5 6 1 0 0 0 0
5 7 2 0 0 0 0
5 8 1 0 0 0 0
6 13 1 0 0 0 0
6 19 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
8 9 2 0 0 0 0
9 10 1 0 0 0 0
9 14 1 0 0 0 0
10 11 2 0 0 0 0
10 15 1 0 0 0 0
11 20 1 0 0 0 0
13 21 1 0 0 0 0
13 22 1 0 0 0 0
13 23 1 0 0 0 0
14 16 2 0 0 0 0
15 17 2 0 0 0 0
15 24 1 0 0 0 0
16 17 1 0 0 0 0
16 25 1 0 0 0 0
17 26 1 0 0 0 0
18 28 1 0 0 0 0
18 29 1 0 0 0 0
18 30 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3R)-4-hydroxy-5-methoxy-3-methyl-3H-benzo[f][2]benzofuran-1-one
4.2 InChl
InChI=1S/C14H12O4/c1-7-11-9(14(16)18-7)6-8-4-3-5-10(17-2)12(8)13(11)15/h3-7,15H,1-2H3/t7-/m1/s1
4.3 InChlKey
KNLHGXVYZRQSJZ-SSDOTTSWSA-N
4.4 Canonical SMILES
CC1C2=C(C=C3C=CC=C(C3=C2O)OC)C(=O)O1
4.5 lsomeric SMILES
C[C@@H]1C2=C(C=C3C=CC=C(C3=C2O)OC)C(=O)O1
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 |
| 小红蒜 |
American Eleutherine |
Eleutherine americana |
7. 相关靶点
8. 相关疾病
