3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 55 0 1 0 0 0 0 0999 V2000
2.5514 2.4678 -0.0505 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3757 0.1650 1.2414 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7755 -1.6029 -0.5411 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4871 1.7323 -2.7609 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0330 1.5960 -0.5789 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1276 -0.5588 3.0455 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3541 -2.4359 1.5631 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5513 1.6919 -2.3066 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3241 1.2039 -0.6908 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2103 0.1202 0.4085 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5492 0.9149 -1.5914 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1163 -1.3036 -0.1667 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0186 1.3462 -1.4896 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6488 -0.5298 -1.9972 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9899 -1.5160 -1.3715 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1839 -0.2025 2.5412 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0039 -2.1679 0.4244 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2777 1.7510 -1.1179 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4801 -0.1069 3.2875 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3642 -2.4296 -0.0898 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2889 2.0072 -0.0613 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3230 -3.0093 0.7412 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6911 -2.0942 -1.4035 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4151 2.7795 -0.3457 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1130 1.4742 1.2156 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6086 -3.2537 0.2583 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9767 -2.3384 -1.8865 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3655 3.0187 0.6469 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0634 1.7134 2.2081 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9354 -2.9183 -1.0556 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1897 2.4857 1.9237 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3302 0.3472 1.0229 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4717 1.1976 -1.0693 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4714 -2.0305 0.5765 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8013 0.4537 -2.0852 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0856 2.2082 -2.1649 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2925 -0.7808 -2.8360 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1034 -2.5346 -1.7331 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7924 2.6463 0.5310 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2930 1.5700 -3.2807 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2147 -0.7820 2.8414 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3218 -0.4028 4.3285 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8427 0.9238 3.2695 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0885 -3.2771 1.7680 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9774 -1.6402 -2.0850 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5654 3.2039 -1.3349 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2519 0.8586 1.4613 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3554 -3.7046 0.9052 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2320 -2.0763 -2.9091 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2423 3.6203 0.4257 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9283 1.2956 3.2015 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9365 -3.1080 -1.4315 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9300 2.6713 2.6964 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 39 1 0 0 0 0
2 10 1 0 0 0 0
2 16 1 0 0 0 0
3 12 1 0 0 0 0
3 17 1 0 0 0 0
4 11 1 0 0 0 0
4 40 1 0 0 0 0
5 13 1 0 0 0 0
5 18 1 0 0 0 0
6 16 2 0 0 0 0
7 17 2 0 0 0 0
8 18 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 13 1 0 0 0 0
10 12 1 0 0 0 0
10 32 1 0 0 0 0
11 14 1 0 0 0 0
11 33 1 0 0 0 0
12 15 1 0 0 0 0
12 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 15 2 0 0 0 0
14 37 1 0 0 0 0
15 38 1 0 0 0 0
16 19 1 0 0 0 0
17 20 1 0 0 0 0
18 21 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
20 22 2 0 0 0 0
20 23 1 0 0 0 0
21 24 2 0 0 0 0
21 25 1 0 0 0 0
22 26 1 0 0 0 0
22 44 1 0 0 0 0
23 27 2 0 0 0 0
23 45 1 0 0 0 0
24 28 1 0 0 0 0
24 46 1 0 0 0 0
25 29 2 0 0 0 0
25 47 1 0 0 0 0
26 30 2 0 0 0 0
26 48 1 0 0 0 0
27 30 1 0 0 0 0
27 49 1 0 0 0 0
28 31 2 0 0 0 0
28 50 1 0 0 0 0
29 31 1 0 0 0 0
29 51 1 0 0 0 0
30 52 1 0 0 0 0
31 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(6-acetyloxy-5-benzoyloxy-1,2-dihydroxycyclohex-3-en-1-yl)methyl benzoate
4.2 InChl
InChI=1S/C23H22O8/c1-15(24)30-20-18(31-22(27)17-10-6-3-7-11-17)12-13-19(25)23(20,28)14-29-21(26)16-8-4-2-5-9-16/h2-13,18-20,25,28H,14H2,1H3
4.3 InChlKey
WTFRADBWXYQLMA-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=O)OC1C(C=CC(C1(COC(=O)C2=CC=CC=C2)O)O)OC(=O)C3=CC=CC=C3
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
