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
1.7510 3.7752 -0.5494 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.3639 2.3344 -0.0723 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6253 -0.2755 -1.2092 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5928 -1.3147 0.0863 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0651 1.1324 0.5030 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2754 0.3667 0.8096 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8561 -2.1904 -0.8155 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0431 -2.3662 2.0685 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8124 -0.2502 -1.1901 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2235 1.1023 -0.1910 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4706 -0.0776 0.1979 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0149 -0.1010 0.5595 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0783 1.2769 0.5801 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7476 1.1010 -0.0412 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0080 2.3941 0.3091 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5411 1.3942 0.1682 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3443 -1.3767 -1.5724 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5365 -2.3724 0.9489 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0026 0.4085 -0.1766 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4238 -1.4549 -3.0669 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1776 -3.5727 0.3209 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6186 0.3322 0.5425 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3311 0.5341 0.5054 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2619 -0.7998 1.2847 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9709 -0.8647 0.7741 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1285 -0.0359 1.6511 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0044 1.4149 1.6672 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7814 0.9945 -1.1347 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0865 2.6243 1.3776 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9271 2.3747 0.4746 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6527 1.3271 -0.9209 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4186 -1.5408 -3.4871 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9985 -2.3402 -3.3538 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9307 -0.5688 -3.4572 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6391 -3.8449 -0.5904 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1327 -4.4145 1.0177 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2263 -3.3588 0.0997 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6431 1.5814 0.5188 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0777 -0.0451 -0.0452 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2637 0.1386 1.5220 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1350 -0.6565 2.3606 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3319 -0.8206 1.0588 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8203 -1.7478 0.9675 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
(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
4.3 InChlKey
BYWPSIUIJNAJDV-UHFFFAOYSA-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
-
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
