3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 35 0 1 0 0 0 0 0999 V2000
-0.9588 -2.3400 0.2978 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1942 1.1018 1.0628 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3047 -0.0854 -0.6667 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7105 -0.2687 -0.3577 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7568 2.2461 -0.8636 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2040 -0.5612 0.5591 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7652 0.5089 0.3571 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1071 -0.1144 0.3260 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9006 -1.0737 0.9780 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5007 -0.7526 0.3036 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3182 -0.5073 0.9814 C 1 0 0 0 0 0 0 0 0 0 0 0
1.4223 -2.2005 -0.0542 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2575 -2.8583 -0.0563 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5296 2.2103 0.3383 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6460 -0.0658 -0.4106 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9685 0.2448 -0.5333 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5836 3.4074 1.2385 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3601 0.6644 -1.5075 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2449 0.4440 -1.9928 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2124 0.0820 -0.7076 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6169 -1.2589 2.0232 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9489 -0.6510 1.3013 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3602 0.4247 1.5566 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0048 -1.2376 1.4263 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3291 -2.7270 -0.3356 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1603 -3.8901 -0.3630 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3467 3.2585 2.0065 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8476 4.2914 0.6511 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3958 3.5720 1.6947 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1993 0.1520 -2.4593 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4330 0.6783 -1.2956 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0020 1.6957 -1.5596 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5222 1.1478 -2.4132 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2492 0.8583 -2.1190 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1954 -0.5158 -2.5130 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 13 1 0 0 0 0
2 8 1 0 0 0 0
2 14 1 0 0 0 0
3 10 1 0 0 0 0
3 15 1 0 0 0 0
4 11 1 0 0 0 0
4 16 1 0 0 0 0
5 14 2 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 10 1 0 0 0 0
8 20 1 0 0 0 0
9 11 1 0 0 0 0
9 21 1 0 0 0 0
10 12 1 0 0 0 0
10 22 1 0 0 0 0
11 23 1 0 0 0 0
11 24 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 17 1 0 0 0 0
15 18 1 0 0 0 0
16 19 1 0 0 0 0
17 27 1 0 0 0 0
17 28 1 0 0 0 0
17 29 1 0 0 0 0
18 30 1 0 0 0 0
18 31 1 0 0 0 0
18 32 1 0 0 0 0
19 33 1 0 0 0 0
19 34 1 0 0 0 0
19 35 1 0 0 0 0
M ISO 1 11 13
4. 国际命名与标识
4.1 IUPAC Name
[(2R,3S,4R)-3,4-diacetyloxy-3,4-dihydro-2H-pyran-2-yl](113C)methyl acetate
4.2 InChl
InChI=1S/C12H16O7/c1-7(13)17-6-11-12(19-9(3)15)10(4-5-16-11)18-8(2)14/h4-5,10-12H,6H2,1-3H3/t10-,11-,12+/m1/s1/i6+1
4.3 InChlKey
LLPWGHLVUPBSLP-UVCKGYJCSA-N
4.4 Canonical SMILES
CC(=O)OCC1C(C(C=CO1)OC(=O)C)OC(=O)C
4.5 lsomeric SMILES
CC(=O)O[13CH2][C@@H]1[C@H]([C@@H](C=CO1)OC(=O)C)OC(=O)C
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
