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
0.3682 -0.6046 0.0504 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7581 3.2553 0.0256 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2069 2.3712 -0.0413 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7719 -2.3375 -0.2501 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4959 -0.5418 -1.7865 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8699 -0.9424 0.5964 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3786 0.4484 0.6798 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1370 1.7848 -0.0193 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8461 0.0761 0.6538 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2498 0.9461 0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3343 2.1056 0.0277 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7132 -0.3448 -0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6328 1.1359 -0.0524 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5080 -0.0642 -0.5656 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5349 -0.1251 1.8495 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5619 -1.4480 -0.1064 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9433 -1.2606 -0.1638 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4774 0.0280 -0.1319 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8600 -0.4062 -0.5893 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8869 -0.4671 1.8258 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5494 -0.6077 0.6064 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1604 -3.6262 -0.2773 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1114 0.6248 -2.3290 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0459 0.5133 1.7264 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6906 2.5846 0.4853 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4235 1.7677 -1.0769 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9793 0.0779 -1.5047 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0328 -0.0191 2.8073 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0904 -2.4252 -0.1256 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5562 0.1580 -0.1772 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4185 -0.6226 2.7607 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1738 2.2800 -0.0891 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1580 -1.0368 -0.3278 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5311 -3.7549 -1.1646 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6178 -3.8343 0.6512 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9661 -4.3644 -0.3480 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3571 1.3878 -2.5459 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8621 1.0248 -1.6402 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6068 0.3475 -3.2634 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 11 2 0 0 0 0
3 13 1 0 0 0 0
3 32 1 0 0 0 0
4 17 1 0 0 0 0
4 22 1 0 0 0 0
5 19 1 0 0 0 0
5 23 1 0 0 0 0
6 21 1 0 0 0 0
6 33 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 24 1 0 0 0 0
8 11 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 14 2 0 0 0 0
9 15 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 13 2 0 0 0 0
12 16 2 0 0 0 0
13 18 1 0 0 0 0
14 19 1 0 0 0 0
14 27 1 0 0 0 0
15 20 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
17 18 2 0 0 0 0
18 30 1 0 0 0 0
19 21 2 0 0 0 0
20 21 1 0 0 0 0
20 31 1 0 0 0 0
22 34 1 0 0 0 0
22 35 1 0 0 0 0
22 36 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
4. 国际命名与标识
4.1 IUPAC Name
(2S)-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C17H16O6/c1-21-10-6-12(19)17-13(20)8-14(23-16(17)7-10)9-3-4-11(18)15(5-9)22-2/h3-7,14,18-19H,8H2,1-2H3/t14-/m0/s1
4.3 InChlKey
QZJVBGCZOLNWHW-AWEZNQCLSA-N
4.4 Canonical SMILES
COC1=CC(=C2C(=O)CC(OC2=C1)C3=CC(=C(C=C3)O)OC)O
4.5 lsomeric SMILES
COC1=CC(=C2C(=O)C[C@H](OC2=C1)C3=CC(=C(C=C3)O)OC)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
7. 相关靶点
8. 相关疾病
