3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 35 0 1 0 0 0 0 0999 V2000
1.4103 -1.0957 1.7999 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0736 -0.9291 1.3135 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4851 0.2665 0.3564 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4782 2.1760 -0.4550 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0187 -2.2001 -0.6447 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4046 2.3699 0.1839 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8083 -0.3255 0.6702 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2473 0.1685 0.9025 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8789 0.8146 -0.3396 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8062 0.8218 0.5109 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7480 -1.2129 -0.5712 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5151 0.1181 -1.6197 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5745 -0.8254 -1.7425 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5108 1.1535 0.2005 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8081 0.4472 0.0493 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8502 -0.9466 0.0771 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9843 1.1772 -0.1220 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0684 -1.6106 -0.0664 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2027 0.5134 -0.2655 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2447 -0.8807 -0.2376 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2476 0.8774 1.7402 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9709 0.8035 -0.2397 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0318 1.4396 -0.3644 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8132 1.4496 1.4103 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0848 0.3928 -2.5043 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3845 -1.3186 -2.6883 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4743 -1.3348 1.6861 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9495 -0.5696 1.5351 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9446 2.5622 -1.2162 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9590 -1.5537 0.2081 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9729 2.2636 -0.1467 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1018 -2.6960 -0.0449 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1187 1.0815 -0.3989 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1932 -1.3977 -0.3494 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 27 1 0 0 0 0
2 8 1 0 0 0 0
2 28 1 0 0 0 0
3 10 1 0 0 0 0
3 14 1 0 0 0 0
4 9 1 0 0 0 0
4 29 1 0 0 0 0
5 11 2 0 0 0 0
6 14 2 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
8 9 1 0 0 0 0
8 21 1 0 0 0 0
9 12 1 0 0 0 0
9 22 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
11 13 1 0 0 0 0
12 13 2 0 0 0 0
12 25 1 0 0 0 0
13 26 1 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
16 18 1 0 0 0 0
16 30 1 0 0 0 0
17 19 2 0 0 0 0
17 31 1 0 0 0 0
18 20 2 0 0 0 0
18 32 1 0 0 0 0
19 20 1 0 0 0 0
19 33 1 0 0 0 0
20 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,5R,6S)-1,5,6-trihydroxy-2-oxocyclohex-3-en-1-yl]methyl benzoate
4.2 InChl
InChI=1S/C14H14O6/c15-10-6-7-11(16)14(19,12(10)17)8-20-13(18)9-4-2-1-3-5-9/h1-7,10,12,15,17,19H,8H2/t10-,12+,14-/m1/s1
4.3 InChlKey
ISGGRGRMTBVSEN-SCDSUCTJSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C(=O)OCC2(C(C(C=CC2=O)O)O)O
4.5 lsomeric SMILES
C1=CC=C(C=C1)C(=O)OC[C@@]2([C@H]([C@@H](C=CC2=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
7. 相关靶点
8. 相关疾病
