3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
69 72 0 1 0 0 0 0 0999 V2000
-0.8509 -1.4065 0.6942 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7434 -1.4381 0.0388 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2450 -4.0194 1.3688 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3659 -5.0365 0.6583 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6200 0.3877 0.4463 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4630 -2.1738 0.3144 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9771 -1.8366 1.9410 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3175 0.9760 -0.6487 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2106 -3.1003 1.4922 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6338 -1.8087 -0.2993 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8267 1.0981 -2.8696 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6350 5.8053 1.1626 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0153 4.6706 1.0104 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3256 0.0194 -2.3568 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0199 6.5410 1.4471 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.0479 -1.0142 -1.2705 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3568 2.0297 -1.4836 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0000 1.4277 -2.0510 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3042 -3.3009 0.5693 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1011 -3.6867 1.0314 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5453 -1.7995 0.7254 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1515 -2.7714 0.3979 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3923 -0.9868 0.1365 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5500 -3.0611 0.9338 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8876 -1.5025 0.7698 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3168 1.2608 -0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0559 -1.1027 -0.0546 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7704 -2.2980 0.6834 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0353 2.6509 0.3757 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6213 -1.3162 -0.0354 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8969 -0.1809 -1.0895 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3131 -1.6471 0.2073 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3736 3.0180 0.5171 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9722 3.5906 0.5937 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4114 -1.2698 -0.5656 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9951 0.1965 -1.8622 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0896 -0.0877 -0.4277 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9517 -1.6232 -0.3205 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6415 4.8972 0.9528 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7044 4.3246 0.8762 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2523 -0.3479 -1.6002 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6969 5.2642 1.0940 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7504 -0.7019 -0.9980 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8882 0.8336 -1.1052 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2185 0.5265 -1.3904 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4782 -3.6163 -0.4662 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1566 -3.6330 2.1255 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6293 -1.5420 1.7908 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1746 -2.8936 -0.6936 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3721 -1.0896 -0.9574 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5781 -2.8925 2.0173 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8395 -4.0959 0.7189 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1329 -3.7388 2.2931 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3315 -5.0922 -0.3120 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9253 0.2617 -1.2961 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4386 -2.3680 1.0119 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1698 2.2993 0.3378 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0163 3.3055 0.4863 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0581 0.1693 -0.2003 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3672 -2.5817 -0.0185 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5530 -2.4250 0.4489 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8924 1.3660 -2.9039 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4950 5.3739 1.0194 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5700 3.8943 0.8219 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0261 0.6627 -3.0226 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9892 6.6098 1.4970 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2402 -1.9028 -0.9249 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4264 2.0676 -1.2026 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4643 2.2174 -2.2410 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 23 1 0 0 0 0
2 21 1 0 0 0 0
2 25 1 0 0 0 0
3 19 1 0 0 0 0
3 53 1 0 0 0 0
4 20 1 0 0 0 0
4 54 1 0 0 0 0
5 23 1 0 0 0 0
5 26 1 0 0 0 0
6 24 1 0 0 0 0
6 28 1 0 0 0 0
7 25 2 0 0 0 0
8 26 2 0 0 0 0
9 28 2 0 0 0 0
10 35 1 0 0 0 0
10 61 1 0 0 0 0
11 36 1 0 0 0 0
11 62 1 0 0 0 0
12 39 1 0 0 0 0
12 63 1 0 0 0 0
13 40 1 0 0 0 0
13 64 1 0 0 0 0
14 41 1 0 0 0 0
14 65 1 0 0 0 0
15 42 1 0 0 0 0
15 66 1 0 0 0 0
16 43 1 0 0 0 0
16 67 1 0 0 0 0
17 44 1 0 0 0 0
17 68 1 0 0 0 0
18 45 1 0 0 0 0
18 69 1 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
19 46 1 0 0 0 0
20 22 1 0 0 0 0
20 47 1 0 0 0 0
21 23 1 0 0 0 0
21 48 1 0 0 0 0
22 24 1 0 0 0 0
22 49 1 0 0 0 0
23 50 1 0 0 0 0
24 51 1 0 0 0 0
24 52 1 0 0 0 0
25 27 1 0 0 0 0
26 29 1 0 0 0 0
27 31 2 0 0 0 0
27 32 1 0 0 0 0
28 30 1 0 0 0 0
29 33 2 0 0 0 0
29 34 1 0 0 0 0
30 37 2 0 0 0 0
30 38 1 0 0 0 0
31 36 1 0 0 0 0
31 55 1 0 0 0 0
32 35 2 0 0 0 0
32 56 1 0 0 0 0
33 40 1 0 0 0 0
33 57 1 0 0 0 0
34 39 2 0 0 0 0
34 58 1 0 0 0 0
35 41 1 0 0 0 0
36 41 2 0 0 0 0
37 44 1 0 0 0 0
37 59 1 0 0 0 0
38 43 2 0 0 0 0
38 60 1 0 0 0 0
39 42 1 0 0 0 0
40 42 2 0 0 0 0
43 45 1 0 0 0 0
44 45 2 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R,3S,4S,5R,6S)-3,4-dihydroxy-5,6-bis[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate
4.2 InChl
InChI=1S/C27H24O18/c28-11-1-8(2-12(29)18(11)34)24(39)42-7-17-21(37)22(38)23(44-25(40)9-3-13(30)19(35)14(31)4-9)27(43-17)45-26(41)10-5-15(32)20(36)16(33)6-10/h1-6,17,21-23,27-38H,7H2/t17-,21-,22+,23-,27+/m1/s1
4.3 InChlKey
LLENXGNWVNSBQG-VFTFQOQOSA-N
4.4 Canonical SMILES
C1=C(C=C(C(=C1O)O)O)C(=O)OCC2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)O)O
4.5 lsomeric SMILES
C1=C(C=C(C(=C1O)O)O)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 胡桃树皮 |
English Walnut Bark |
Juglans regia |
7. 相关靶点
8. 相关疾病
