3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 46 0 1 0 0 0 0 0999 V2000
-3.2764 1.0753 -1.9517 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-3.6553 -1.7020 -0.0603 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9811 0.6559 -0.0731 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1395 -1.9892 0.8612 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5988 -0.5030 -0.2608 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9972 2.0690 1.7441 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3005 -3.3762 -0.9226 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1753 0.0417 0.3681 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4443 0.6428 -0.2256 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2527 -1.4022 -0.0860 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3803 -0.5431 -0.1800 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5087 -2.3569 0.8321 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9599 1.8361 0.5625 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4925 1.6626 0.7090 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7589 2.2221 0.1388 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6605 -2.5743 -0.0748 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0637 -2.1084 0.0617 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4181 3.2643 0.7908 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2764 1.7042 -1.0483 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5947 3.7887 0.2556 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4529 2.2285 -1.5837 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0460 -2.5892 -0.8039 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3989 -1.1884 1.0551 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1121 3.2707 -0.9318 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3639 -2.1500 -0.6763 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7166 -0.7492 1.1828 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6991 -1.2301 0.3172 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2425 0.0539 1.4662 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8823 -1.5192 -1.1123 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6561 -3.4001 0.5261 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8997 -2.2946 1.8544 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2807 2.6918 0.4953 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0902 1.5862 1.6216 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9398 2.1618 0.1939 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0316 3.6812 1.7170 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7964 0.8924 -1.5874 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8052 -3.3057 -1.5846 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6661 -0.7875 1.7495 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1083 4.5998 0.7633 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8571 1.8243 -2.5072 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0285 3.6783 -1.3482 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1289 -2.5238 -1.3505 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9776 -0.0312 1.9549 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7249 -0.8872 0.4162 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
2 10 1 0 0 0 0
2 11 1 0 0 0 0
3 8 1 0 0 0 0
3 14 1 0 0 0 0
4 12 1 0 0 0 0
4 16 1 0 0 0 0
5 11 2 0 0 0 0
6 14 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 28 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 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 15 1 0 0 0 0
15 18 2 0 0 0 0
15 19 1 0 0 0 0
16 17 1 0 0 0 0
17 22 2 0 0 0 0
17 23 1 0 0 0 0
18 20 1 0 0 0 0
18 35 1 0 0 0 0
19 21 2 0 0 0 0
19 36 1 0 0 0 0
20 24 2 0 0 0 0
20 39 1 0 0 0 0
21 24 1 0 0 0 0
21 40 1 0 0 0 0
22 25 1 0 0 0 0
22 37 1 0 0 0 0
23 26 2 0 0 0 0
23 38 1 0 0 0 0
24 41 1 0 0 0 0
25 27 2 0 0 0 0
25 42 1 0 0 0 0
26 27 1 0 0 0 0
26 43 1 0 0 0 0
27 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R,3R,4R)-3-benzoyloxy-4-chloro-4-methyl-5-oxooxolan-2-yl]methyl benzoate
4.2 InChl
InChI=1S/C20H17ClO6/c1-20(21)16(27-18(23)14-10-6-3-7-11-14)15(26-19(20)24)12-25-17(22)13-8-4-2-5-9-13/h2-11,15-16H,12H2,1H3/t15-,16-,20-/m1/s1
4.3 InChlKey
YWKLGXFCHYLFER-JXXFODFXSA-N
4.4 Canonical SMILES
CC1(C(C(OC1=O)COC(=O)C2=CC=CC=C2)OC(=O)C3=CC=CC=C3)Cl
4.5 lsomeric SMILES
C[C@]1([C@@H]([C@H](OC1=O)COC(=O)C2=CC=CC=C2)OC(=O)C3=CC=CC=C3)Cl
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
