3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 38 0 1 0 0 0 0 0999 V2000
-1.3701 0.4386 1.7939 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0606 0.1753 -2.0596 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7421 1.9218 -0.1573 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8686 0.2972 0.3283 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5313 0.1453 0.2832 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3573 -0.4627 -0.8177 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0829 -0.1701 1.6496 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8207 -0.2684 -0.5008 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9733 -0.3213 0.1920 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2361 0.1628 0.7671 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0054 0.5917 -0.0237 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7970 -0.5429 -1.4713 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2603 -1.6798 0.3249 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5920 0.3670 1.0389 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1515 -0.3540 -1.1933 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5482 0.1067 0.0593 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3247 0.1462 -0.1066 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5794 -2.1253 0.2419 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6116 -1.2123 0.0262 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8567 2.7843 -0.3752 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4949 1.2369 0.1619 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1788 -1.5366 -0.9421 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1793 -1.2483 1.8328 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5491 0.2318 2.4503 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5071 -0.9018 -2.4560 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4744 -2.4099 0.4966 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8973 0.7199 2.0213 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3704 1.0961 -2.0113 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8916 -0.5658 -1.9602 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1771 0.7958 -0.2725 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8032 -3.1830 0.3461 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6385 -1.5606 -0.0380 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4638 3.8032 -0.4572 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3607 2.5618 -1.3219 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5454 2.7776 0.4765 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9615 0.6174 1.2420 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 6 1 0 0 0 0
2 28 1 0 0 0 0
3 11 1 0 0 0 0
3 20 1 0 0 0 0
4 16 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 9 1 0 0 0 0
5 21 1 0 0 0 0
6 8 1 0 0 0 0
6 22 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 10 2 0 0 0 0
8 12 1 0 0 0 0
9 11 1 0 0 0 0
9 13 2 0 0 0 0
10 14 1 0 0 0 0
11 17 2 0 0 0 0
12 15 2 0 0 0 0
12 25 1 0 0 0 0
13 18 1 0 0 0 0
13 26 1 0 0 0 0
14 16 2 0 0 0 0
14 27 1 0 0 0 0
15 16 1 0 0 0 0
15 29 1 0 0 0 0
17 19 1 0 0 0 0
17 30 1 0 0 0 0
18 19 2 0 0 0 0
18 31 1 0 0 0 0
19 32 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
4. 国际命名与标识
4.1 IUPAC Name
3-(2-methoxyphenyl)-3,4-dihydro-2H-chromene-4,7-diol
4.2 InChl
InChI=1S/C16H16O4/c1-19-14-5-3-2-4-11(14)13-9-20-15-8-10(17)6-7-12(15)16(13)18/h2-8,13,16-18H,9H2,1H3
4.3 InChlKey
NADJEKOGUFAOLY-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=CC=C1C2COC3=C(C2O)C=CC(=C3)O
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
