3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 40 0 1 0 0 0 0 0999 V2000
0.0855 0.8857 0.0564 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0369 -2.6979 0.4787 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3265 -1.4692 0.3118 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1879 3.2595 -0.0800 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1465 0.2502 -0.1890 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5159 -0.3355 -0.4009 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0542 -1.5228 0.4419 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0209 -0.1787 -0.3447 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1782 -0.3585 0.1948 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4462 -1.6312 0.3587 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4553 0.8320 0.0752 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5751 -0.3382 0.2027 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1323 2.0497 -0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7728 -0.2342 -1.5183 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6556 0.0212 0.8813 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2466 0.8809 0.1042 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5272 2.0724 0.0068 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1591 -0.0898 -1.4661 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0419 0.1657 0.9336 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7936 0.1102 -0.2401 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6928 -2.1232 -0.9018 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7301 0.4519 1.0974 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2123 -0.4850 -1.4477 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3052 -1.4121 1.5028 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4981 -2.4519 0.0673 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5756 2.9803 -0.0809 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2931 -0.3894 -2.4809 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0860 0.0790 1.8048 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3340 0.8987 0.1122 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7396 -0.1341 -2.3836 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4698 0.3207 1.9182 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1455 3.0900 -0.0596 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8247 -2.2786 -1.5505 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4490 -1.5340 -1.4298 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1214 -3.0972 -0.6504 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5676 -0.4106 1.7527 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3893 1.3885 1.5515 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8114 0.5426 0.9510 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 11 1 0 0 0 0
2 10 2 0 0 0 0
3 12 1 0 0 0 0
3 21 1 0 0 0 0
4 17 1 0 0 0 0
4 32 1 0 0 0 0
5 20 1 0 0 0 0
5 22 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 23 1 0 0 0 0
7 10 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 14 2 0 0 0 0
8 15 1 0 0 0 0
9 10 1 0 0 0 0
9 11 2 0 0 0 0
9 12 1 0 0 0 0
11 13 1 0 0 0 0
12 16 2 0 0 0 0
13 17 2 0 0 0 0
13 26 1 0 0 0 0
14 18 1 0 0 0 0
14 27 1 0 0 0 0
15 19 2 0 0 0 0
15 28 1 0 0 0 0
16 17 1 0 0 0 0
16 29 1 0 0 0 0
18 20 2 0 0 0 0
18 30 1 0 0 0 0
19 20 1 0 0 0 0
19 31 1 0 0 0 0
21 33 1 0 0 0 0
21 34 1 0 0 0 0
21 35 1 0 0 0 0
22 36 1 0 0 0 0
22 37 1 0 0 0 0
22 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-7-hydroxy-5-methoxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C17H16O5/c1-20-12-5-3-10(4-6-12)14-9-13(19)17-15(21-2)7-11(18)8-16(17)22-14/h3-8,14,18H,9H2,1-2H3/t14-/m0/s1
4.3 InChlKey
KFGFEKHSEPSVNO-AWEZNQCLSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)C2CC(=O)C3=C(O2)C=C(C=C3OC)O
4.5 lsomeric SMILES
COC1=CC=C(C=C1)[C@@H]2CC(=O)C3=C(O2)C=C(C=C3OC)O
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 |
| 长叶哥纳香 |
Longleaf Goniothalamus |
Goniothalamus gardneri |
7. 相关靶点
8. 相关疾病
