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
3.9647 -0.5935 -1.1776 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2078 -1.7006 -1.9466 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3865 2.0535 -1.8342 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8135 -5.2302 -0.1937 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5124 4.1584 1.0971 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0759 2.6753 -3.4193 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3944 -1.3915 1.5838 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3496 3.9170 2.0886 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2229 -0.1012 0.1943 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9898 -1.4101 -0.1434 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2357 -0.1440 -0.3771 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2528 -2.6054 0.4851 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9035 -1.5166 -0.3079 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1958 -2.6671 0.0814 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9589 1.1489 -0.2873 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4452 -1.4066 0.3065 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0763 0.9560 0.2739 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2469 -1.6572 -0.7088 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8551 -3.9070 0.1326 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1843 1.3439 -1.6500 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4048 2.0947 0.6358 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4782 -1.5525 -0.6195 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7395 -1.2557 1.6617 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6058 1.9957 -0.4907 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3107 0.9116 1.6483 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8866 -2.8961 -0.6692 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1926 -4.0205 -0.2401 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0766 3.2355 0.1963 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8558 2.4849 -2.0895 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8054 -1.5473 -0.1903 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0667 -1.2501 2.0909 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3700 2.9906 0.1191 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0750 1.9064 2.2581 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3020 3.4307 -1.1664 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0997 -1.3960 1.1648 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6046 2.9460 1.4934 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1677 -0.0469 1.2904 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9517 -1.5452 -1.2330 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1713 0.0439 -1.4568 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7571 -3.5320 0.1795 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2861 -2.5678 1.5812 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3095 -4.7900 0.4595 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8482 0.6091 -2.3768 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2300 1.9458 1.6985 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9542 -1.1365 2.4026 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9176 0.1054 2.2616 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9252 -2.9930 -0.9758 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6114 -1.6609 -0.9112 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2898 -1.1310 3.1476 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7832 3.8015 -0.4760 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2563 1.8651 3.3286 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8642 -0.8843 -1.4052 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8254 4.3198 -1.5089 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0450 -1.7841 -2.4343 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8269 2.8421 -2.1946 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1817 -5.8974 0.1252 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2719 3.8635 1.9922 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7013 1.9250 -3.9120 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9762 -1.5033 0.8125 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6348 4.5552 1.4122 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 52 1 0 0 0 0
2 22 1 0 0 0 0
2 54 1 0 0 0 0
3 24 1 0 0 0 0
3 55 1 0 0 0 0
4 27 1 0 0 0 0
4 56 1 0 0 0 0
5 28 1 0 0 0 0
5 57 1 0 0 0 0
6 29 1 0 0 0 0
6 58 1 0 0 0 0
7 35 1 0 0 0 0
7 59 1 0 0 0 0
8 36 1 0 0 0 0
8 60 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 15 1 0 0 0 0
9 37 1 0 0 0 0
10 12 1 0 0 0 0
10 16 1 0 0 0 0
10 38 1 0 0 0 0
11 13 1 0 0 0 0
11 17 1 0 0 0 0
11 39 1 0 0 0 0
12 14 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 14 2 0 0 0 0
13 18 1 0 0 0 0
14 19 1 0 0 0 0
15 20 2 0 0 0 0
15 21 1 0 0 0 0
16 22 2 0 0 0 0
16 23 1 0 0 0 0
17 24 2 0 0 0 0
17 25 1 0 0 0 0
18 26 2 0 0 0 0
19 27 2 0 0 0 0
19 42 1 0 0 0 0
20 29 1 0 0 0 0
20 43 1 0 0 0 0
21 28 2 0 0 0 0
21 44 1 0 0 0 0
22 30 1 0 0 0 0
23 31 2 0 0 0 0
23 45 1 0 0 0 0
24 32 1 0 0 0 0
25 33 2 0 0 0 0
25 46 1 0 0 0 0
26 27 1 0 0 0 0
26 47 1 0 0 0 0
28 34 1 0 0 0 0
29 34 2 0 0 0 0
30 35 2 0 0 0 0
30 48 1 0 0 0 0
31 35 1 0 0 0 0
31 49 1 0 0 0 0
32 36 2 0 0 0 0
32 50 1 0 0 0 0
33 36 1 0 0 0 0
33 51 1 0 0 0 0
34 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6,8-bis(2,4-dihydroxyphenyl)-7-(3,5-dihydroxyphenyl)-5,6,7,8-tetrahydronaphthalene-1,3-diol
4.2 InChl
InChI=1S/C28H24O8/c29-15-1-3-20(23(34)10-15)22-8-14-7-19(33)12-25(36)27(14)28(21-4-2-16(30)11-24(21)35)26(22)13-5-17(31)9-18(32)6-13/h1-7,9-12,22,26,28-36H,8H2
4.3 InChlKey
QQGGCAFWTCETPD-UHFFFAOYSA-N
4.4 Canonical SMILES
C1C(C(C(C2=C1C=C(C=C2O)O)C3=C(C=C(C=C3)O)O)C4=CC(=CC(=C4)O)O)C5=C(C=C(C=C5)O)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
