3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
72 76 0 1 0 0 0 0 0999 V2000
-1.6136 -0.1897 2.3938 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5097 0.8393 -0.3331 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0435 0.6883 -0.1587 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6752 -2.0723 -0.0943 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4757 -1.5446 2.0561 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3361 1.8998 2.1627 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5478 1.7629 -2.1572 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0735 -0.9254 -1.4369 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4696 -3.9831 0.9139 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5509 0.3312 3.3304 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7123 0.8601 0.4029 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7848 0.0366 -0.3295 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4175 0.3166 1.8097 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8847 -1.3850 0.2275 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0899 -1.3794 1.7555 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1307 1.4098 2.7210 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4471 1.3215 -1.6033 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1034 0.0962 -0.7684 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6044 -3.3679 0.3104 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7771 1.2436 -2.2586 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3463 0.8684 -0.5165 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4817 1.2694 2.5517 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6968 -3.9660 -0.0816 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6697 1.8759 1.8996 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6469 0.2397 -1.8851 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1023 2.1781 -3.2205 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4643 1.5766 0.6619 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3451 0.8535 -1.4685 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2360 -4.9636 0.7044 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3262 -3.5060 -1.2203 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8964 0.1669 -2.5006 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3518 2.1052 -3.8360 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6322 2.3018 0.8984 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5129 1.5787 -1.2319 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4583 -5.5258 0.3361 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5484 -4.0683 -1.5886 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4875 2.9341 1.0331 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9193 1.3619 2.1800 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2489 1.0996 -3.4761 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6565 2.3027 -0.0485 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1144 -5.0782 -0.8104 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6039 3.5035 0.4204 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0355 1.9313 1.5674 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8778 3.0020 0.6876 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0484 1.9036 0.4797 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5909 -0.0625 -1.4007 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3306 -0.4861 1.7598 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6805 -1.9809 -0.2192 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5624 -2.1867 2.2666 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2637 1.0446 3.7472 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5779 2.2431 2.7956 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5329 -1.9801 2.9234 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3941 -0.5022 -1.1341 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4138 2.9678 -3.5062 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6878 1.5806 1.4212 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2437 0.2963 -2.3951 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7363 -5.3179 1.6011 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9000 -2.7315 -1.8507 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5945 -0.6169 -2.2211 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6270 2.8322 -4.5946 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7457 2.8631 1.8213 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3102 1.5801 -1.9694 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8995 -6.3115 0.9424 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0584 -3.7213 -2.4826 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5150 3.3531 0.7953 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0600 0.5285 2.8617 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2220 1.0431 -3.9550 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5661 2.8668 0.1360 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0660 -5.5160 -1.0974 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4814 4.3358 -0.2666 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0275 1.5407 1.7747 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7467 3.4447 0.2095 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 15 1 0 0 0 0
2 11 1 0 0 0 0
2 17 1 0 0 0 0
3 12 1 0 0 0 0
3 18 1 0 0 0 0
4 14 1 0 0 0 0
4 19 1 0 0 0 0
5 15 1 0 0 0 0
5 52 1 0 0 0 0
6 16 1 0 0 0 0
6 22 1 0 0 0 0
7 17 2 0 0 0 0
8 18 2 0 0 0 0
9 19 2 0 0 0 0
10 22 2 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 45 1 0 0 0 0
12 14 1 0 0 0 0
12 46 1 0 0 0 0
13 16 1 0 0 0 0
13 47 1 0 0 0 0
14 15 1 0 0 0 0
14 48 1 0 0 0 0
15 49 1 0 0 0 0
16 50 1 0 0 0 0
16 51 1 0 0 0 0
17 20 1 0 0 0 0
18 21 1 0 0 0 0
19 23 1 0 0 0 0
20 25 2 0 0 0 0
20 26 1 0 0 0 0
21 27 2 0 0 0 0
21 28 1 0 0 0 0
22 24 1 0 0 0 0
23 29 2 0 0 0 0
23 30 1 0 0 0 0
24 37 2 0 0 0 0
24 38 1 0 0 0 0
25 31 1 0 0 0 0
25 53 1 0 0 0 0
26 32 2 0 0 0 0
26 54 1 0 0 0 0
27 33 1 0 0 0 0
27 55 1 0 0 0 0
28 34 2 0 0 0 0
28 56 1 0 0 0 0
29 35 1 0 0 0 0
29 57 1 0 0 0 0
30 36 2 0 0 0 0
30 58 1 0 0 0 0
31 39 2 0 0 0 0
31 59 1 0 0 0 0
32 39 1 0 0 0 0
32 60 1 0 0 0 0
33 40 2 0 0 0 0
33 61 1 0 0 0 0
34 40 1 0 0 0 0
34 62 1 0 0 0 0
35 41 2 0 0 0 0
35 63 1 0 0 0 0
36 41 1 0 0 0 0
36 64 1 0 0 0 0
37 42 1 0 0 0 0
37 65 1 0 0 0 0
38 43 2 0 0 0 0
38 66 1 0 0 0 0
39 67 1 0 0 0 0
40 68 1 0 0 0 0
41 69 1 0 0 0 0
42 44 2 0 0 0 0
42 70 1 0 0 0 0
43 44 1 0 0 0 0
43 71 1 0 0 0 0
44 72 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-hydroxyoxan-2-yl]methyl benzoate
4.2 InChl
InChI=1S/C34H28O10/c35-30(22-13-5-1-6-14-22)40-21-26-27(42-31(36)23-15-7-2-8-16-23)28(43-32(37)24-17-9-3-10-18-24)29(34(39)41-26)44-33(38)25-19-11-4-12-20-25/h1-20,26-29,34,39H,21H2/t26-,27-,28+,29-,34-/m1/s1
4.3 InChlKey
FCDYAJBVISGNLC-UCDCFHRCSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C(=O)OCC2C(C(C(C(O2)O)OC(=O)C3=CC=CC=C3)OC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5
4.5 lsomeric SMILES
C1=CC=C(C=C1)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O)OC(=O)C3=CC=CC=C3)OC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5
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
