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
-1.7027 -0.7703 -1.4033 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8249 2.8270 -1.9986 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7128 -2.5014 -1.3744 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4679 -1.7938 1.7101 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6564 0.5966 1.2421 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4035 0.1174 1.1396 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2299 1.3041 -0.2028 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0085 0.4728 -0.4220 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2275 0.5503 -1.1199 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3085 0.6457 0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3669 -0.6757 -1.1132 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7224 1.8370 0.8374 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2919 -0.3123 -0.3643 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1234 2.7693 -0.6159 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8702 1.5033 1.7918 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7068 -0.0921 0.0283 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6089 0.4314 -0.5158 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0008 0.8121 1.0737 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8786 -1.4597 -1.0809 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5460 -1.6543 -1.4446 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7886 -0.7286 -0.6063 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3239 1.0280 1.4862 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9116 -0.6375 0.3278 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5800 1.3912 -0.8014 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3736 0.3759 0.8472 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1065 -0.4975 -0.2010 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1853 -0.7465 0.8859 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8537 1.2819 -0.2435 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1564 0.2132 0.6001 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7836 -3.5576 -0.4213 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4192 -2.7303 1.9504 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5171 1.2320 0.8537 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3343 1.0211 -2.1061 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0211 2.6435 0.1561 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8845 2.1953 1.4450 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3489 3.3091 -0.0679 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0757 3.2827 -0.4473 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5172 0.8398 2.5917 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2189 2.4302 2.2623 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2308 -2.5505 -1.9697 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6634 -1.3745 -1.4682 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5274 1.7110 2.3078 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1201 -1.3490 0.5332 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3565 2.2290 -1.4565 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7789 3.7669 -2.2434 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9211 -0.9975 -0.7185 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6007 2.0368 -0.4743 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5785 -4.2428 -0.7283 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8393 -4.1103 -0.3935 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0208 -3.1734 0.5761 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6552 1.2309 1.9795 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9402 0.8679 0.8316 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1155 -3.2424 1.0310 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5740 -2.2659 2.4699 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8205 -3.4969 2.6217 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 11 1 0 0 0 0
2 14 1 0 0 0 0
2 45 1 0 0 0 0
3 19 1 0 0 0 0
3 30 1 0 0 0 0
4 27 1 0 0 0 0
4 31 1 0 0 0 0
5 25 1 0 0 0 0
5 51 1 0 0 0 0
6 29 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 10 2 0 0 0 0
8 11 1 0 0 0 0
9 17 1 0 0 0 0
9 33 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
11 20 2 0 0 0 0
12 15 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 16 1 0 0 0 0
13 19 2 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 18 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 18 2 0 0 0 0
16 21 1 0 0 0 0
17 23 2 0 0 0 0
17 24 1 0 0 0 0
18 22 1 0 0 0 0
19 20 1 0 0 0 0
20 40 1 0 0 0 0
21 26 2 0 0 0 0
21 41 1 0 0 0 0
22 25 2 0 0 0 0
22 42 1 0 0 0 0
23 27 1 0 0 0 0
23 43 1 0 0 0 0
24 28 2 0 0 0 0
24 44 1 0 0 0 0
25 26 1 0 0 0 0
26 46 1 0 0 0 0
27 29 2 0 0 0 0
28 29 1 0 0 0 0
28 47 1 0 0 0 0
30 48 1 0 0 0 0
30 49 1 0 0 0 0
30 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
(2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-10-methoxy-2,3,4,5-tetrahydronaphtho[2,1-e][1]benzofuran-7-ol
4.2 InChl
InChI=1S/C25H24O6/c1-29-20-10-14(4-8-19(20)28)25-18(12-26)24-17-6-3-13-9-15(27)5-7-16(13)23(17)21(30-2)11-22(24)31-25/h4-5,7-11,18,25-28H,3,6,12H2,1-2H3/t18-,25+/m1/s1
4.3 InChlKey
XKQDVEXEOLLCBI-CJAUYULYSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)C2C(C3=C4CCC5=C(C4=C(C=C3O2)OC)C=CC(=C5)O)CO)O
4.5 lsomeric SMILES
COC1=C(C=CC(=C1)[C@H]2[C@@H](C3=C4CCC5=C(C4=C(C=C3O2)OC)C=CC(=C5)O)CO)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
