3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 38 0 0 0 0 0 0 0999 V2000
2.7129 -0.9603 -0.0891 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1168 1.9738 0.0745 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5897 -2.8293 -0.3224 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6486 -1.1954 -0.2315 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6381 0.1406 0.0171 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8110 0.5695 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3688 -0.7104 -0.0949 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0184 1.5118 0.1168 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5884 0.7068 -0.0178 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7003 1.7188 0.1085 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4828 -0.1251 1.2688 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5287 0.0773 -1.2293 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4023 -0.4244 -0.1250 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5467 -1.8367 -0.2018 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8391 -1.6975 -0.2172 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8650 -0.2604 -0.1397 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4916 2.1314 0.0609 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3667 1.1214 -0.0374 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9290 3.5582 0.1679 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9704 -3.4700 0.8937 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6822 2.3692 0.1992 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2962 2.7211 0.1823 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9546 -1.1136 1.2190 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2701 0.6255 1.4005 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8564 -0.1284 2.1691 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0012 -0.9078 -1.3221 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9356 0.2209 -2.1406 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3181 0.8368 -1.2096 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9922 -2.8266 -0.2742 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4389 1.2782 -0.0452 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5615 3.9968 1.1013 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0192 3.6592 0.1553 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5278 4.1397 -0.6684 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7316 -4.2202 0.6624 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3876 -2.7560 1.6110 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1051 -3.9744 1.3350 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 9 1 0 0 0 0
2 17 1 0 0 0 0
3 15 1 0 0 0 0
3 20 1 0 0 0 0
4 16 2 0 0 0 0
5 8 1 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
6 7 1 0 0 0 0
6 9 2 0 0 0 0
6 10 1 0 0 0 0
7 14 2 0 0 0 0
8 10 2 0 0 0 0
8 21 1 0 0 0 0
9 13 1 0 0 0 0
10 22 1 0 0 0 0
11 23 1 0 0 0 0
11 24 1 0 0 0 0
11 25 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
12 28 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 29 1 0 0 0 0
16 18 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
18 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
20 34 1 0 0 0 0
20 35 1 0 0 0 0
20 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-methoxy-2,8,8-trimethylpyrano[2,3-h]chromen-4-one
4.2 InChl
InChI=1S/C16H16O4/c1-9-7-11(17)14-13(18-4)8-12-10(15(14)19-9)5-6-16(2,3)20-12/h5-8H,1-4H3
4.3 InChlKey
KADZFFQFRJPWDH-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=O)C2=C(C=C3C(=C2O1)C=CC(O3)(C)C)OC
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 |
| 阿比西尼亚牛筋果 |
Abyssinia Harrisonia |
Harrisonia abyssinica |
| 牛筋果 |
Perforated Harrisonia |
Harrisonia perforata |
| 土连翘 |
Tall Hymenodictyon |
Hymenodictyon excelsum |
7. 相关靶点
8. 相关疾病
