3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 50 0 1 0 0 0 0 0999 V2000
-1.8695 0.5655 -0.0553 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1411 2.0727 -2.2064 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7035 2.4178 2.0602 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5455 5.0406 1.0696 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6162 0.0720 -0.9636 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8721 -0.9893 1.3183 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0997 -1.7751 -2.2497 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1090 1.6928 -1.2877 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7467 1.4355 0.0954 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1983 2.7397 0.7612 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0256 3.7195 0.9199 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8818 2.8281 -1.2361 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5454 0.4138 -1.8212 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9232 3.7246 -0.2407 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7964 -0.6149 0.6134 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3187 -1.0519 -1.2902 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0185 -1.4238 0.3754 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4110 -1.3004 -0.3157 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1519 -2.6784 0.9704 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0342 -0.9282 -0.4419 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2482 -2.4050 -0.4723 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6008 -0.4279 0.7558 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3009 -3.4374 0.7478 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1832 -1.6870 -0.6645 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3165 -2.9417 -0.0697 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2752 -2.6371 0.4426 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6277 -0.6599 1.6708 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4649 -1.7646 1.5142 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0113 0.9935 0.7566 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0345 3.1953 0.2189 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5358 3.4950 1.8348 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5858 2.9308 -2.0582 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9209 0.5781 -2.8402 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1819 -0.4056 -1.8761 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6803 4.5038 -0.2728 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5026 2.9323 -1.9320 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9933 1.9832 2.5626 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2012 5.6362 1.2536 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3722 -3.0824 1.6106 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9730 0.0428 -0.9252 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1172 -3.0965 -1.3004 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9722 0.4437 0.9154 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4049 -4.4143 1.2110 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9745 -1.3016 -1.3009 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2112 -3.5325 -0.2430 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9273 -3.4971 0.3208 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7759 0.0192 2.5054 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2645 -1.9453 2.2267 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 15 1 0 0 0 0
2 8 1 0 0 0 0
2 36 1 0 0 0 0
3 10 1 0 0 0 0
3 37 1 0 0 0 0
4 11 1 0 0 0 0
4 38 1 0 0 0 0
5 13 1 0 0 0 0
5 16 1 0 0 0 0
6 15 2 0 0 0 0
7 16 2 0 0 0 0
8 9 1 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
9 10 1 0 0 0 0
9 29 1 0 0 0 0
10 11 1 0 0 0 0
10 30 1 0 0 0 0
11 14 1 0 0 0 0
11 31 1 0 0 0 0
12 14 2 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 35 1 0 0 0 0
15 17 1 0 0 0 0
16 18 1 0 0 0 0
17 19 2 0 0 0 0
17 20 1 0 0 0 0
18 21 2 0 0 0 0
18 22 1 0 0 0 0
19 23 1 0 0 0 0
19 39 1 0 0 0 0
20 24 2 0 0 0 0
20 40 1 0 0 0 0
21 26 1 0 0 0 0
21 41 1 0 0 0 0
22 27 2 0 0 0 0
22 42 1 0 0 0 0
23 25 2 0 0 0 0
23 43 1 0 0 0 0
24 25 1 0 0 0 0
24 44 1 0 0 0 0
25 45 1 0 0 0 0
26 28 2 0 0 0 0
26 46 1 0 0 0 0
27 28 1 0 0 0 0
27 47 1 0 0 0 0
28 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1R,4R,5S,6R)-6-benzoyloxy-1,4,5-trihydroxycyclohex-2-en-1-yl]methyl benzoate
4.2 InChl
InChI=1S/C21H20O7/c22-16-11-12-21(26,13-27-19(24)14-7-3-1-4-8-14)18(17(16)23)28-20(25)15-9-5-2-6-10-15/h1-12,16-18,22-23,26H,13H2/t16-,17+,18-,21-/m1/s1
4.3 InChlKey
YLTWZVCFGRFLNI-BMQTXXJKSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C(=O)OC[C@@]2(C=C[C@H]([C@@H]([C@H]2OC(=O)C3=CC=CC=C3)O)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
