3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 59 0 1 0 0 0 0 0999 V2000
-1.4908 1.5222 0.7983 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4926 -1.7402 -0.6296 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1038 -2.1875 1.8209 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8647 -1.0640 0.3663 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8688 -1.1496 -0.5859 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2755 0.8395 -1.6170 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2379 -0.7368 -0.0705 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1530 0.2286 0.7197 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0667 -0.0632 0.1755 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1623 1.2220 0.6351 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4511 0.3370 0.2065 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1817 1.6640 0.6529 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3586 -0.5157 -0.0494 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3297 -2.1734 0.4226 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3344 2.5968 0.9423 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8685 2.1044 0.8775 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8609 -0.0834 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5210 0.3886 0.0975 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4964 2.3637 -0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8709 0.9028 -0.0896 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2554 -1.4308 -0.0743 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5775 -0.4191 0.5184 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7273 1.3445 -0.8971 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2094 0.5401 -0.3028 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5935 -1.7852 -0.2708 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5684 -0.8012 -0.3897 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8404 -0.2707 -0.0552 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9901 1.4927 -1.4709 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4130 -1.7956 -2.0529 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0466 0.6852 -1.0499 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5694 -2.0156 1.3869 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4550 -0.6961 -1.1452 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2836 -0.0813 1.7659 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6095 -2.8380 -0.0600 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3308 -2.5749 0.2343 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0137 3.6423 0.8628 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6592 2.4278 1.9769 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6660 3.1091 1.2338 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3518 2.9672 0.3028 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2237 2.6937 -1.0333 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5644 -2.2540 0.0676 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3574 -1.1444 1.2944 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9171 1.9772 -1.2490 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9684 1.3133 -0.3972 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1884 -3.1101 2.1159 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8671 -2.8359 -0.3199 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1364 2.2397 -2.2465 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6759 -2.8091 -2.3686 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1175 -1.0949 -2.5126 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3970 -1.5797 -2.3947 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4067 -0.3413 -0.6441 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2299 1.5458 -2.2842 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8371 -2.7567 1.0486 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2691 -1.5270 2.3201 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4963 -2.5593 1.5978 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 10 1 0 0 0 0
2 13 1 0 0 0 0
2 29 1 0 0 0 0
3 14 1 0 0 0 0
3 45 1 0 0 0 0
4 27 1 0 0 0 0
4 31 1 0 0 0 0
5 26 1 0 0 0 0
5 51 1 0 0 0 0
6 30 1 0 0 0 0
6 52 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 14 1 0 0 0 0
7 32 1 0 0 0 0
8 18 1 0 0 0 0
8 33 1 0 0 0 0
9 10 2 0 0 0 0
9 13 1 0 0 0 0
10 16 1 0 0 0 0
11 12 1 0 0 0 0
11 13 2 0 0 0 0
11 17 1 0 0 0 0
12 15 1 0 0 0 0
12 16 2 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 19 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 38 1 0 0 0 0
17 20 2 0 0 0 0
17 21 1 0 0 0 0
18 22 2 0 0 0 0
18 23 1 0 0 0 0
19 20 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
20 24 1 0 0 0 0
21 25 2 0 0 0 0
21 41 1 0 0 0 0
22 27 1 0 0 0 0
22 42 1 0 0 0 0
23 28 2 0 0 0 0
23 43 1 0 0 0 0
24 26 2 0 0 0 0
24 44 1 0 0 0 0
25 26 1 0 0 0 0
25 46 1 0 0 0 0
27 30 2 0 0 0 0
28 30 1 0 0 0 0
28 47 1 0 0 0 0
29 48 1 0 0 0 0
29 49 1 0 0 0 0
29 50 1 0 0 0 0
31 53 1 0 0 0 0
31 54 1 0 0 0 0
31 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
9-(4-hydroxy-3-methoxyphenyl)-10-(hydroxymethyl)-11-methoxy-5,6,9,10-tetrahydronaphtho[1,2-f][1]benzofuran-3-ol
4.2 InChl
InChI=1S/C25H24O6/c1-29-20-11-15(5-8-19(20)28)24-18(12-26)23-21(31-24)10-14-4-3-13-9-16(27)6-7-17(13)22(14)25(23)30-2/h5-11,18,24,26-28H,3-4,12H2,1-2H3
4.3 InChlKey
CNSFVRRYBBNAGQ-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)C2C(C3=C(O2)C=C4CCC5=C(C4=C3OC)C=CC(=C5)O)CO)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
