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
-1.0294 1.8663 0.1294 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5109 0.3368 0.0342 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4062 -0.5267 0.2586 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8531 0.3802 -0.3918 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0257 -0.8707 -0.0698 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3272 1.5418 0.4581 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4403 -0.5366 -0.0396 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3376 0.1376 -0.2183 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8780 0.7904 0.0682 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3898 -1.5657 -0.0941 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1959 0.2567 -1.3109 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8452 -0.2040 1.0346 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2443 1.0828 0.0806 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7535 -1.2720 -0.0682 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1802 0.0516 0.0149 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5634 0.0335 -1.1504 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2128 -0.4270 1.1952 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0719 -0.3083 0.1027 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4126 -0.7668 -0.0336 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6570 0.6358 -1.4440 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2910 -1.2927 0.9073 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2218 -1.6424 -0.8250 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3877 1.3355 1.5345 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9227 2.4436 0.2739 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0696 -2.6025 -0.1624 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8149 0.5223 -2.2933 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1956 -0.2975 1.9003 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5806 2.1148 0.1480 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4256 -2.1218 -0.1184 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2220 0.1291 -2.0095 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6032 -0.6920 2.1740 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8483 -0.4017 -0.5988 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3123 -1.3111 -0.9787 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4275 -0.3569 -0.0073 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3108 -1.4238 0.8369 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 9 1 0 0 0 0
2 15 1 0 0 0 0
2 19 1 0 0 0 0
3 18 1 0 0 0 0
3 32 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 8 1 0 0 0 0
4 20 1 0 0 0 0
5 7 1 0 0 0 0
5 21 1 0 0 0 0
5 22 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 11 2 0 0 0 0
8 12 1 0 0 0 0
9 13 1 0 0 0 0
10 14 2 0 0 0 0
10 25 1 0 0 0 0
11 16 1 0 0 0 0
11 26 1 0 0 0 0
12 17 2 0 0 0 0
12 27 1 0 0 0 0
13 15 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
4-(7-methoxy-3,4-dihydro-2H-chromen-3-yl)phenol
4.2 InChl
InChI=1S/C16H16O3/c1-18-15-7-4-12-8-13(10-19-16(12)9-15)11-2-5-14(17)6-3-11/h2-7,9,13,17H,8,10H2,1H3
4.3 InChlKey
KNNAWQXWSNKMRD-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC2=C(CC(CO2)C3=CC=C(C=C3)O)C=C1
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
