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
-1.9637 -0.7939 -1.5343 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8405 -2.1960 1.0293 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5264 0.6839 0.1154 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4034 0.1369 -0.1723 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0433 -0.3362 -0.0760 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8369 0.6940 0.7375 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5986 -0.3589 -1.5040 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4473 -0.0764 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3112 0.5398 0.4836 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7837 -0.1739 -0.6262 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3157 -1.0204 0.5307 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9512 1.1227 -0.5238 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2333 1.1384 1.3525 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1572 -0.3185 -0.8382 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6862 -0.7650 0.5757 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6043 1.0036 1.1312 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3216 1.3779 -0.4788 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0657 0.2722 0.0389 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1893 0.4341 0.0710 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7509 -3.2945 0.1243 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9722 1.9301 -0.4174 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2731 -1.3148 0.3659 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5604 1.7219 0.4735 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6218 0.5599 1.8052 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5323 0.6199 -1.9964 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0278 -1.0634 -2.1202 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2955 1.8705 -0.9612 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8870 1.7091 2.2106 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5204 -0.8868 -1.6913 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3634 -1.4994 1.0049 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6449 2.3285 -0.8893 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3017 1.4723 1.8204 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7523 -3.6145 -0.1808 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1582 -3.0342 -0.7579 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2615 -4.1245 0.6412 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8829 0.6092 0.5300 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5655 2.7771 0.1455 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7647 2.0065 -1.4902 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0604 1.9612 -0.2996 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 10 1 0 0 0 0
2 11 1 0 0 0 0
2 20 1 0 0 0 0
3 19 1 0 0 0 0
3 21 1 0 0 0 0
4 18 1 0 0 0 0
4 36 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 22 1 0 0 0 0
6 9 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 11 2 0 0 0 0
8 12 1 0 0 0 0
9 10 2 0 0 0 0
9 13 1 0 0 0 0
10 14 1 0 0 0 0
11 15 1 0 0 0 0
12 17 2 0 0 0 0
12 27 1 0 0 0 0
13 16 2 0 0 0 0
13 28 1 0 0 0 0
14 18 2 0 0 0 0
14 29 1 0 0 0 0
15 19 2 0 0 0 0
15 30 1 0 0 0 0
16 18 1 0 0 0 0
16 32 1 0 0 0 0
17 19 1 0 0 0 0
17 31 1 0 0 0 0
20 33 1 0 0 0 0
20 34 1 0 0 0 0
20 35 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
(3R)-3-(2,4-dimethoxyphenyl)-3,4-dihydro-2H-chromen-7-ol
4.2 InChl
InChI=1S/C17H18O4/c1-19-14-5-6-15(17(9-14)20-2)12-7-11-3-4-13(18)8-16(11)21-10-12/h3-6,8-9,12,18H,7,10H2,1-2H3/t12-/m0/s1
4.3 InChlKey
TUXCLJQCYVCGDW-LBPRGKRZSA-N
4.4 Canonical SMILES
COC1=CC(=C(C=C1)C2CC3=C(C=C(C=C3)O)OC2)OC
4.5 lsomeric SMILES
COC1=CC(=C(C=C1)[C@H]2CC3=C(C=C(C=C3)O)OC2)OC
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
