3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 64 0 1 0 0 0 0 0999 V2000
-1.4785 1.2351 1.3541 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1277 -2.4566 0.7966 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1159 2.2153 2.0060 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8455 -0.5400 -0.5836 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7904 -0.6085 -1.3193 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8489 3.7224 -1.3760 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4133 -4.6029 -0.0089 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1941 -0.4080 -0.4312 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1061 0.1233 0.0767 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1496 0.1618 0.6491 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4174 -0.0997 -0.3486 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1488 1.0390 1.0875 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7316 -1.0208 -1.5019 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4874 0.5377 0.3387 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3118 -1.9277 -0.5039 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9807 -0.5796 -2.2666 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8863 0.2440 -0.0629 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4544 0.6663 0.0745 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1359 -0.3220 -1.3335 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1763 1.4526 1.3717 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8575 1.7192 1.7399 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9922 0.4834 0.7724 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4462 -0.5917 -1.7553 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5615 -0.1796 0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5507 1.9776 -0.3916 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5220 -0.3345 -0.9115 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2948 0.1978 0.3525 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7649 0.2855 -0.5198 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7540 2.4426 -0.9218 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8613 1.5966 -0.9860 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2034 -3.8200 0.9077 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3956 3.4933 1.4424 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9904 -4.2336 2.3325 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6776 -1.8683 -0.0904 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3900 0.0314 -1.4174 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3890 -0.5710 1.4310 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8701 -2.0344 -1.1056 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9017 -1.0427 -2.2164 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5769 -2.3622 -1.1865 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3108 -2.1999 -0.8653 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7779 0.3448 -2.8226 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2387 -1.3543 -2.9983 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6245 2.4435 2.5141 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8893 0.8393 1.7915 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6186 -1.0065 -2.7458 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4310 -1.1891 0.3859 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6908 2.6417 -0.3568 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1273 0.3850 1.0257 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7992 1.9590 -1.3992 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2488 3.9227 1.9746 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6534 3.4085 0.3817 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5369 4.1607 1.5656 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7606 -0.9735 -2.2204 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7667 -3.7953 2.9645 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0527 -5.3230 2.4077 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0013 -3.9171 2.6650 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9913 4.1649 -1.2549 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6349 -2.3840 -0.2190 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9351 -2.4236 -0.6737 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4533 -1.8744 0.9817 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 12 1 0 0 0 0
2 15 1 0 0 0 0
2 31 1 0 0 0 0
3 20 1 0 0 0 0
3 32 1 0 0 0 0
4 28 1 0 0 0 0
4 34 1 0 0 0 0
5 26 1 0 0 0 0
5 53 1 0 0 0 0
6 29 1 0 0 0 0
6 57 1 0 0 0 0
7 31 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 15 1 0 0 0 0
8 35 1 0 0 0 0
9 11 2 0 0 0 0
9 12 1 0 0 0 0
10 18 1 0 0 0 0
10 36 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
12 21 2 0 0 0 0
13 16 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 17 1 0 0 0 0
14 20 2 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 19 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 19 2 0 0 0 0
17 22 1 0 0 0 0
18 24 1 0 0 0 0
18 25 2 0 0 0 0
19 23 1 0 0 0 0
20 21 1 0 0 0 0
21 43 1 0 0 0 0
22 27 2 0 0 0 0
22 44 1 0 0 0 0
23 26 2 0 0 0 0
23 45 1 0 0 0 0
24 28 2 0 0 0 0
24 46 1 0 0 0 0
25 29 1 0 0 0 0
25 47 1 0 0 0 0
26 27 1 0 0 0 0
27 48 1 0 0 0 0
28 30 1 0 0 0 0
29 30 2 0 0 0 0
30 49 1 0 0 0 0
31 33 1 0 0 0 0
32 50 1 0 0 0 0
32 51 1 0 0 0 0
32 52 1 0 0 0 0
33 54 1 0 0 0 0
33 55 1 0 0 0 0
33 56 1 0 0 0 0
34 58 1 0 0 0 0
34 59 1 0 0 0 0
34 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R,3S)-7-hydroxy-2-(3-hydroxy-5-methoxyphenyl)-10-methoxy-2,3,4,5-tetrahydronaphtho[2,1-e][1]benzofuran-3-yl]methyl acetate
4.2 InChl
InChI=1S/C27H26O7/c1-14(28)33-13-22-26-21-6-4-15-8-17(29)5-7-20(15)25(21)23(32-3)12-24(26)34-27(22)16-9-18(30)11-19(10-16)31-2/h5,7-12,22,27,29-30H,4,6,13H2,1-3H3/t22-,27+/m1/s1
4.3 InChlKey
LFRNTYWMIQASDG-AMGIVPHBSA-N
4.4 Canonical SMILES
CC(=O)OCC1C(OC2=CC(=C3C(=C12)CCC4=C3C=CC(=C4)O)OC)C5=CC(=CC(=C5)OC)O
4.5 lsomeric SMILES
CC(=O)OC[C@H]1[C@@H](OC2=CC(=C3C(=C12)CCC4=C3C=CC(=C4)O)OC)C5=CC(=CC(=C5)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
