3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 64 0 1 0 0 0 0 0999 V2000
-2.1861 0.3747 -0.0439 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3648 -0.0744 0.6658 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0418 2.9476 -0.9319 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8377 2.9831 -1.6533 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4715 1.8320 0.5147 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0015 2.0252 -0.8992 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8432 -6.8700 -0.7255 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3501 1.9490 0.4762 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9308 1.8443 -0.7585 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3255 2.3926 -0.4579 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4204 0.9545 0.3760 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2643 1.2784 0.0033 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3235 0.1298 1.0647 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6140 0.4500 1.1023 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4710 -1.1095 0.7679 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4881 1.3781 1.3584 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3334 -2.3390 0.4579 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4434 1.7526 0.2167 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9344 1.7247 0.5189 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4871 -3.5465 0.1420 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8091 2.1306 -0.6685 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1030 -3.8049 -1.1739 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0880 -4.4051 1.1663 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2874 2.0827 -0.3631 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6799 -4.9218 -1.4654 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6948 -5.5221 0.8749 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0788 -5.7804 -0.4410 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9324 3.2110 0.1433 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0076 0.9094 -0.5876 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2977 3.1661 0.4253 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3729 0.8645 -0.3058 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0179 1.9928 0.2006 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9318 1.2900 -1.7047 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2835 3.1960 0.2869 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2675 1.5695 1.2733 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5233 0.6401 -0.8503 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9222 -0.1032 1.9567 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2611 -0.3931 1.3686 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4766 1.0329 2.0220 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1919 -1.3148 1.6176 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1710 -0.9180 -0.1013 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1206 2.2530 1.5438 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1081 1.2165 2.2637 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0016 -2.1424 -0.3898 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9886 -2.5622 1.3096 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9994 3.4353 -0.0916 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9063 2.2873 -2.3292 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0444 1.0929 0.7815 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1905 0.7084 0.8405 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1160 2.4024 1.3615 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5395 3.1417 -1.0016 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5966 1.4805 -1.5276 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4060 -3.1420 -1.9801 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3795 -4.2131 2.1955 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9765 -5.1174 -2.4922 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9995 -6.1829 1.6820 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3813 4.1300 0.3242 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5154 0.0235 -0.9799 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7946 4.0480 0.8203 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9225 -0.0557 -0.4846 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0259 -7.3509 0.0999 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6872 1.0622 0.2615 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 13 1 0 0 0 0
2 11 1 0 0 0 0
2 14 1 0 0 0 0
3 9 1 0 0 0 0
3 46 1 0 0 0 0
4 10 1 0 0 0 0
4 47 1 0 0 0 0
5 12 1 0 0 0 0
5 48 1 0 0 0 0
6 18 2 0 0 0 0
7 27 1 0 0 0 0
7 61 1 0 0 0 0
8 32 1 0 0 0 0
8 62 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 33 1 0 0 0 0
10 12 1 0 0 0 0
10 34 1 0 0 0 0
11 35 1 0 0 0 0
12 14 1 0 0 0 0
12 36 1 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
13 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 17 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 18 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 20 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
18 19 1 0 0 0 0
19 21 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
20 22 2 0 0 0 0
20 23 1 0 0 0 0
21 24 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
22 25 1 0 0 0 0
22 53 1 0 0 0 0
23 26 2 0 0 0 0
23 54 1 0 0 0 0
24 28 2 0 0 0 0
24 29 1 0 0 0 0
25 27 2 0 0 0 0
25 55 1 0 0 0 0
26 27 1 0 0 0 0
26 56 1 0 0 0 0
28 30 1 0 0 0 0
28 57 1 0 0 0 0
29 31 2 0 0 0 0
29 58 1 0 0 0 0
30 32 2 0 0 0 0
30 59 1 0 0 0 0
31 32 1 0 0 0 0
31 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5S)-1,7-bis(4-hydroxyphenyl)-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-3-one
4.2 InChl
InChI=1S/C24H30O8/c25-17-7-1-15(2-8-17)5-11-19(27)13-20(12-6-16-3-9-18(26)10-4-16)32-24-23(30)22(29)21(28)14-31-24/h1-4,7-10,20-26,28-30H,5-6,11-14H2/t20-,21+,22-,23+,24-/m0/s1
4.3 InChlKey
GTGWRSYHHGXYAS-QOXFPCGXSA-N
4.4 Canonical SMILES
C1C(C(C(C(O1)OC(CCC2=CC=C(C=C2)O)CC(=O)CCC3=CC=C(C=C3)O)O)O)O
4.5 lsomeric SMILES
C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H](CCC2=CC=C(C=C2)O)CC(=O)CCC3=CC=C(C=C3)O)O)O)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
