3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 49 0 1 0 0 0 0 0999 V2000
0.6417 -2.4825 1.3382 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5744 2.1128 -0.1033 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5181 0.4888 0.9146 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8766 -0.3219 -0.8231 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9846 -0.6870 -1.6417 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5907 -3.5184 0.3489 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3741 -2.3684 0.3333 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0885 1.0758 -0.9653 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7892 1.0796 0.5057 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2153 -1.1951 -0.5914 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1685 -4.8376 0.8774 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7672 -3.5620 -0.5526 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4799 1.5326 1.0543 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1501 0.1940 -1.5068 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0918 1.5284 -1.9655 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6754 0.0766 0.0423 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2159 0.8629 0.7689 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9986 0.4949 -0.0819 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2206 2.0507 1.3604 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4513 1.6758 0.5007 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5512 2.4580 1.2276 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8445 2.0518 0.3309 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2141 0.0176 -0.9989 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6697 1.2727 -0.3728 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4016 -2.5512 0.6224 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2901 0.3635 1.1441 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7766 -1.3957 -1.5122 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8189 -1.0738 -0.9313 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6916 -4.7528 1.5508 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1178 -5.5058 0.0585 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9796 -5.3131 1.4391 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4532 -3.7834 -1.5778 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3275 -2.6213 -0.5624 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4743 -4.3402 -0.2443 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1694 2.4552 0.5494 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6043 1.7520 2.1213 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6992 0.6906 -2.3139 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7157 -0.7286 -1.9061 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8786 -0.0892 -0.7391 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5811 1.8213 -2.9010 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5118 2.3941 -1.6318 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3891 0.7204 -2.1939 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4318 2.6753 1.9637 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8730 3.3820 1.7017 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2008 2.9707 0.7829 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7108 1.5467 -0.5038 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 7 1 0 0 0 0
2 8 1 0 0 0 0
2 9 1 0 0 0 0
3 13 1 0 0 0 0
3 17 1 0 0 0 0
4 18 1 0 0 0 0
4 23 1 0 0 0 0
5 23 2 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
7 10 1 0 0 0 0
7 25 1 0 0 0 0
8 9 1 0 0 0 0
8 14 1 0 0 0 0
8 15 1 0 0 0 0
9 13 1 0 0 0 0
9 26 1 0 0 0 0
10 16 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
17 19 1 0 0 0 0
18 20 2 0 0 0 0
19 21 2 0 0 0 0
19 43 1 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
21 44 1 0 0 0 0
22 24 2 0 0 0 0
22 45 1 0 0 0 0
23 24 1 0 0 0 0
24 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-[(3,3-dimethyloxiran-2-yl)methoxy]-8-[(3,3-dimethyloxiran-2-yl)methyl]chromen-2-one
4.2 InChl
InChI=1S/C19H22O5/c1-18(2)14(23-18)9-12-13(21-10-15-19(3,4)24-15)7-5-11-6-8-16(20)22-17(11)12/h5-8,14-15H,9-10H2,1-4H3
4.3 InChlKey
ICRMRGFEHCUSRS-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(C(O1)CC2=C(C=CC3=C2OC(=O)C=C3)OCC4C(O4)(C)C)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 |
| 枸橘枳实 |
Trifoliate-orange Young Fruit |
Poncirus trifoliata |
| 枳实 |
immature fruit of Seville orange |
Fructus Aurantii Immaturus |
7. 相关靶点
8. 相关疾病
