3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 43 0 1 0 0 0 0 0999 V2000
1.2702 -2.1647 2.4371 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.6976 -1.9984 0.6624 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1707 1.6374 0.9595 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3013 1.4440 -0.5057 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7928 -0.9872 0.0987 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0562 -1.0027 -0.4301 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0732 2.7030 -1.0880 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1711 1.7902 0.8061 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9251 -2.4068 -1.7190 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3207 -1.0884 0.0196 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6849 0.4351 0.3666 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8441 0.4377 0.3997 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2587 -0.7655 1.1258 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3781 -0.9234 -0.0411 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7272 -2.0689 0.7345 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7722 -0.8650 0.9499 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3175 2.6975 0.1109 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4841 2.0385 -0.1756 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4448 -1.7700 -0.8125 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8327 3.8840 0.8677 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8368 3.0653 -1.2087 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3811 -1.1056 -0.7641 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9191 -1.7416 -0.5448 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5293 -1.2445 -2.2489 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0017 0.3716 -0.6838 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1744 0.6820 1.4180 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0683 -0.6577 2.2008 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1066 -1.0224 -1.1023 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0240 -3.0248 0.2925 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1446 -1.7515 1.4773 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2690 0.0268 1.3487 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1191 4.1644 1.6464 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9505 4.7282 0.1823 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8074 3.6505 1.3037 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9536 2.5848 -2.1833 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7840 3.5411 -0.9387 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0600 3.8331 -1.2479 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2915 -0.7180 -0.6344 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4339 -2.3657 -1.2809 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1217 -2.1394 0.4527 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0219 -2.1510 -2.5881 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5904 -1.3225 -2.5023 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1161 -0.3630 -2.7456 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
2 13 1 0 0 0 0
2 15 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 14 1 0 0 0 0
5 19 1 0 0 0 0
6 16 1 0 0 0 0
6 22 1 0 0 0 0
7 17 2 0 0 0 0
8 18 2 0 0 0 0
9 19 2 0 0 0 0
10 22 2 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 25 1 0 0 0 0
12 14 1 0 0 0 0
12 26 1 0 0 0 0
13 16 1 0 0 0 0
13 27 1 0 0 0 0
14 15 1 0 0 0 0
14 28 1 0 0 0 0
15 29 1 0 0 0 0
16 30 1 0 0 0 0
16 31 1 0 0 0 0
17 20 1 0 0 0 0
18 21 1 0 0 0 0
19 23 1 0 0 0 0
20 32 1 0 0 0 0
20 33 1 0 0 0 0
20 34 1 0 0 0 0
21 35 1 0 0 0 0
21 36 1 0 0 0 0
21 37 1 0 0 0 0
22 24 1 0 0 0 0
23 38 1 0 0 0 0
23 39 1 0 0 0 0
23 40 1 0 0 0 0
24 41 1 0 0 0 0
24 42 1 0 0 0 0
24 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-chlorooxan-2-yl]methyl acetate
4.2 InChl
InChI=1S/C14H19ClO9/c1-6(16)20-5-10-11(21-7(2)17)12(22-8(3)18)13(14(15)24-10)23-9(4)19/h10-14H,5H2,1-4H3/t10-,11-,12+,13-,14+/m1/s1
4.3 InChlKey
BYWPSIUIJNAJDV-RGDJUOJXSA-N
4.4 Canonical SMILES
CC(=O)OCC1C(C(C(C(O1)Cl)OC(=O)C)OC(=O)C)OC(=O)C
4.5 lsomeric SMILES
CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)Cl)OC(=O)C)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
