3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 53 0 1 0 0 0 0 0999 V2000
-3.3909 -0.5411 1.1301 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0389 2.1157 0.7115 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5576 -1.1795 -1.0352 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1900 1.6037 -0.0350 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4448 1.9519 -1.6006 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9948 -1.6114 2.6274 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0031 -2.5984 0.6907 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2323 2.7641 -1.4243 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5370 1.2371 -0.2907 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2541 -0.1290 0.3594 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9294 -1.2334 -0.6576 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2824 1.8799 -0.8893 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5915 1.0931 -1.3859 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7547 -1.1473 -1.9096 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5390 -0.1167 -2.2455 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1064 -1.2781 2.2396 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2993 -1.9115 -0.2727 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0202 2.1055 -0.4180 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3819 -1.6355 2.9408 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6922 -1.7709 -0.7675 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0794 1.7471 0.5589 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7322 -2.4422 -0.1246 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9602 -0.9685 -1.8764 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3931 2.1664 0.3491 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7600 0.9924 1.6875 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0405 -2.3111 -0.5907 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2683 -0.8373 -2.3426 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3084 -1.5086 -1.6997 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3876 1.8308 1.2679 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7543 0.6567 2.6063 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0682 1.0759 2.3965 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4191 -0.0024 1.0567 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1633 -2.2155 -0.2245 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4066 2.9660 -0.9828 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0646 1.4730 -1.8843 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7213 -2.0059 -2.5761 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1401 -0.1304 -3.1468 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1985 2.9845 0.3049 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9024 -0.7256 3.2502 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1523 -2.2258 3.8325 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0128 -2.2347 2.2795 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5444 -3.0711 0.7415 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1815 -0.4292 -2.4081 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6626 2.7541 -0.5243 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7517 0.6466 1.8924 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8506 -2.8326 -0.0896 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4776 -0.2115 -3.2053 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3270 -1.4054 -2.0619 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4107 2.1563 1.1042 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5062 0.0684 3.4849 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8425 0.8138 3.1115 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 16 1 0 0 0 0
2 9 1 0 0 0 0
2 38 1 0 0 0 0
3 11 1 0 0 0 0
3 17 1 0 0 0 0
4 12 1 0 0 0 0
4 18 1 0 0 0 0
5 13 2 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 12 1 0 0 0 0
9 13 1 0 0 0 0
10 11 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 34 1 0 0 0 0
12 35 1 0 0 0 0
13 15 1 0 0 0 0
14 15 2 0 0 0 0
14 36 1 0 0 0 0
15 37 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 39 1 0 0 0 0
19 40 1 0 0 0 0
19 41 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 42 1 0 0 0 0
23 27 2 0 0 0 0
23 43 1 0 0 0 0
24 29 1 0 0 0 0
24 44 1 0 0 0 0
25 30 2 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
29 31 2 0 0 0 0
29 49 1 0 0 0 0
30 31 1 0 0 0 0
30 50 1 0 0 0 0
31 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,5R,6S)-6-acetyloxy-5-benzoyloxy-1-hydroxy-2-oxocyclohex-3-en-1-yl]methyl benzoate
4.2 InChl
InChI=1S/C23H20O8/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/h2-13,18,20,28H,14H2,1H3/t18-,20+,23-/m1/s1
4.3 InChlKey
WNBGLCKIRRONIV-QMHWCDLVSA-N
4.4 Canonical SMILES
CC(=O)OC1C(C=CC(=O)C1(COC(=O)C2=CC=CC=C2)O)OC(=O)C3=CC=CC=C3
4.5 lsomeric SMILES
CC(=O)O[C@H]1[C@@H](C=CC(=O)[C@@]1(COC(=O)C2=CC=CC=C2)O)OC(=O)C3=CC=CC=C3
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
