3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 41 0 1 0 0 0 0 0999 V2000
-2.9214 -0.9780 0.7308 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0060 -1.7281 -0.4654 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3797 3.0362 -0.0875 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7924 0.9751 0.8767 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2150 -4.0023 -0.6389 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9527 -0.0659 0.3323 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5369 0.3729 0.4889 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6259 0.5490 -0.6926 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9589 0.1819 1.3927 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4714 -0.3274 -1.0317 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1950 0.6547 -0.2788 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6005 -0.4840 -0.1710 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3646 1.8984 0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9370 -0.4106 0.2129 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7038 1.9914 0.3921 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4900 0.8401 0.4961 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7081 -1.6386 0.3052 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7245 -2.9164 -0.3842 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1375 -2.8129 0.0252 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3905 3.7013 -1.3489 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7530 1.1633 -0.1599 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2971 1.0107 1.3305 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9450 1.4406 -1.2422 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7333 -0.2665 -1.4176 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4921 0.3500 2.3694 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5558 1.0681 1.1535 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6387 -0.6708 1.4928 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8173 -0.9736 -1.6259 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4448 -0.8289 -0.9893 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6092 0.6138 -1.5742 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1360 2.9643 0.6146 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7480 -1.6010 0.6087 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7056 -3.7342 0.0943 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2390 4.3907 -1.3661 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4918 2.9977 -2.1815 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5319 4.2784 -1.4669 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5795 2.1160 -0.6702 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7191 0.3414 -0.8818 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7471 1.1874 0.2950 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 12 1 0 0 0 0
2 18 1 0 0 0 0
3 13 1 0 0 0 0
3 20 1 0 0 0 0
4 16 1 0 0 0 0
4 21 1 0 0 0 0
5 18 2 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
7 8 1 0 0 0 0
7 22 1 0 0 0 0
8 11 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 12 1 0 0 0 0
11 13 2 0 0 0 0
12 14 2 0 0 0 0
13 15 1 0 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
15 16 2 0 0 0 0
15 31 1 0 0 0 0
17 19 2 0 0 0 0
17 32 1 0 0 0 0
18 19 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
21 37 1 0 0 0 0
21 38 1 0 0 0 0
21 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
8-[[(2S)-3,3-dimethyloxiran-2-yl]methyl]-5,7-dimethoxychromen-2-one
4.2 InChl
InChI=1S/C16H18O5/c1-16(2)13(21-16)7-10-12(19-4)8-11(18-3)9-5-6-14(17)20-15(9)10/h5-6,8,13H,7H2,1-4H3/t13-/m0/s1
4.3 InChlKey
UOEQXGRDVIMHFZ-ZDUSSCGKSA-N
4.4 Canonical SMILES
CC1(C(O1)CC2=C(C=C(C3=C2OC(=O)C=C3)OC)OC)C
4.5 lsomeric SMILES
CC1([C@@H](O1)CC2=C(C=C(C3=C2OC(=O)C=C3)OC)OC)C
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
