3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 37 0 1 0 0 0 0 0999 V2000
0.7357 -0.4294 0.2651 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0624 -2.3502 0.1662 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5229 -0.6122 0.0709 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0422 0.7631 0.4615 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3285 1.8505 -0.5506 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7863 2.2434 -0.3467 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6451 1.0193 -0.2083 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5076 0.3958 0.3569 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0815 -0.2268 0.0961 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0346 1.1212 -0.3570 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8927 -1.3586 0.2098 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3437 0.5452 1.4626 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0189 -0.0923 -0.8451 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8441 -0.0081 -0.2313 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2729 -1.2478 0.0479 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6933 0.2059 1.3662 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3684 -0.4314 -0.9413 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2057 -0.2824 0.1642 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9812 -1.1054 -1.1871 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1625 1.1250 1.4790 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3144 2.7324 -0.4466 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2136 1.4797 -1.5775 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8858 2.8462 0.5641 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1195 2.8532 -1.1943 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4932 2.0819 -0.5777 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4433 -2.3239 0.4310 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9596 0.9242 2.4057 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3800 -0.2263 -1.7136 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9197 0.0856 -0.3544 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3408 0.3244 2.2307 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7000 -0.8068 -1.9034 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5016 -3.1206 0.3611 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4931 -2.0496 -1.4510 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8808 -0.3517 -1.9756 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0503 -1.3168 -1.0813 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 9 1 0 0 0 0
2 15 1 0 0 0 0
2 32 1 0 0 0 0
3 18 1 0 0 0 0
3 19 1 0 0 0 0
4 5 1 0 0 0 0
4 8 1 0 0 0 0
4 20 1 0 0 0 0
5 6 1 0 0 0 0
5 21 1 0 0 0 0
5 22 1 0 0 0 0
6 7 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
7 9 2 0 0 0 0
7 10 1 0 0 0 0
8 12 2 0 0 0 0
8 13 1 0 0 0 0
9 11 1 0 0 0 0
10 14 2 0 0 0 0
10 25 1 0 0 0 0
11 15 2 0 0 0 0
11 26 1 0 0 0 0
12 16 1 0 0 0 0
12 27 1 0 0 0 0
13 17 2 0 0 0 0
13 28 1 0 0 0 0
14 15 1 0 0 0 0
14 29 1 0 0 0 0
16 18 2 0 0 0 0
16 30 1 0 0 0 0
17 18 1 0 0 0 0
17 31 1 0 0 0 0
19 33 1 0 0 0 0
19 34 1 0 0 0 0
19 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-(4-methoxyphenyl)-3,4-dihydro-2H-chromen-7-ol
4.2 InChl
InChI=1S/C16H16O3/c1-18-14-7-3-11(4-8-14)15-9-5-12-2-6-13(17)10-16(12)19-15/h2-4,6-8,10,15,17H,5,9H2,1H3/t15-/m0/s1
4.3 InChlKey
JTPMXGZHRQYFTB-HNNXBMFYSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)C2CCC3=C(O2)C=C(C=C3)O
4.5 lsomeric SMILES
COC1=CC=C(C=C1)[C@@H]2CCC3=C(O2)C=C(C=C3)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 |
| 构树果 |
Common Papermulberry Fruit |
Broussonetia papyrifera |
7. 相关靶点
8. 相关疾病
