3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 44 0 1 0 0 0 0 0999 V2000
0.3363 -0.8488 -0.3725 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2451 -0.1383 2.3644 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2784 2.7209 0.1902 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5521 1.4598 0.3323 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8856 -0.2049 -0.7104 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4297 -3.2411 -0.3163 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3249 0.2527 0.2696 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2090 1.5882 -0.2450 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8136 0.1287 0.0216 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4168 0.3735 -0.0195 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6910 1.6597 0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6997 -0.8071 -0.2346 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6995 -0.0607 1.0822 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8069 0.3402 0.1159 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2960 0.2059 -1.2848 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3792 -2.0205 -0.3485 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0680 -0.1729 0.8361 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4789 -0.8789 0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7677 -2.0558 -0.2153 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6644 0.0937 -1.5307 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5504 -0.0957 -0.4702 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2205 -0.3330 3.3866 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0325 2.1512 -0.8192 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3101 -0.1168 -2.0698 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1168 0.1741 1.3454 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2826 2.4198 0.2722 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0735 1.7122 -1.3252 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6218 0.3401 -2.1263 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8286 -2.9401 -0.5306 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8104 -0.3209 1.6133 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5611 -0.9068 0.1262 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9707 0.1598 -2.5691 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6835 -0.3711 4.3402 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9156 0.5113 3.4481 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7366 -1.2928 3.2753 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3820 -3.0816 -0.1993 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3688 3.1439 -0.5079 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8839 1.6113 -1.2451 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2524 2.2660 -1.5787 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0828 0.8647 -2.4996 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9054 -0.9375 -2.6718 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3999 -0.2235 -2.0757 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 12 1 0 0 0 0
2 13 1 0 0 0 0
2 22 1 0 0 0 0
3 11 2 0 0 0 0
4 14 1 0 0 0 0
4 23 1 0 0 0 0
5 21 1 0 0 0 0
5 24 1 0 0 0 0
6 19 1 0 0 0 0
6 36 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 25 1 0 0 0 0
8 11 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 13 2 0 0 0 0
9 15 1 0 0 0 0
10 11 1 0 0 0 0
10 12 2 0 0 0 0
10 14 1 0 0 0 0
12 16 1 0 0 0 0
13 17 1 0 0 0 0
14 18 2 0 0 0 0
15 20 2 0 0 0 0
15 28 1 0 0 0 0
16 19 2 0 0 0 0
16 29 1 0 0 0 0
17 21 2 0 0 0 0
17 30 1 0 0 0 0
18 19 1 0 0 0 0
18 31 1 0 0 0 0
20 21 1 0 0 0 0
20 32 1 0 0 0 0
22 33 1 0 0 0 0
22 34 1 0 0 0 0
22 35 1 0 0 0 0
23 37 1 0 0 0 0
23 38 1 0 0 0 0
23 39 1 0 0 0 0
24 40 1 0 0 0 0
24 41 1 0 0 0 0
24 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-(2,4-dimethoxyphenyl)-7-hydroxy-5-methoxy-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C18H18O6/c1-21-11-4-5-12(14(8-11)22-2)15-9-13(20)18-16(23-3)6-10(19)7-17(18)24-15/h4-8,15,19H,9H2,1-3H3/t15-/m0/s1
4.3 InChlKey
JVUGHKAZGNYYCA-HNNXBMFYSA-N
4.4 Canonical SMILES
COC1=CC(=C(C=C1)[C@@H]2CC(=O)C3=C(O2)C=C(C=C3OC)O)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
7. 相关靶点
8. 相关疾病
