3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 41 0 1 0 0 0 0 0999 V2000
0.2745 -3.0047 -0.2206 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.8864 0.8469 0.7429 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4208 -1.2479 -1.8667 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8729 0.7530 0.7651 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3752 0.0422 -0.4314 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3644 1.2130 -0.9380 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5480 0.3222 -2.3924 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9723 -0.2899 -0.1378 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3531 -0.2616 -0.8371 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7759 -1.5664 0.7276 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5259 -0.4809 0.1392 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1634 -0.0746 -1.1483 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0133 -1.9563 1.4902 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2327 -1.4628 1.2350 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8097 1.5028 0.1134 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5036 0.2397 -1.1748 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7035 0.3458 -0.3070 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0733 2.7622 0.8819 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9605 0.5499 -0.8761 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5738 0.2398 1.0777 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0879 0.6479 -0.0605 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7010 0.3378 1.8934 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9582 0.5419 1.3243 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4729 0.7155 -1.3228 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0206 -1.3923 1.4609 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3878 -0.8894 -0.4058 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2276 -0.8789 -1.8888 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0038 0.8685 -1.6849 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8986 -2.6679 2.3042 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0671 -1.7860 1.8520 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0046 0.8437 1.1533 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2653 -1.1285 -2.3336 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1531 3.3465 0.9616 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8210 3.3602 0.3531 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4611 2.5167 1.8737 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0829 0.6349 -1.9526 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6146 0.0802 1.5621 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0668 0.8068 -0.5034 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6006 0.2552 2.9717 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8359 0.6182 1.9594 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
2 8 1 0 0 0 0
2 31 1 0 0 0 0
3 9 1 0 0 0 0
3 32 1 0 0 0 0
4 11 1 0 0 0 0
4 15 1 0 0 0 0
5 12 1 0 0 0 0
5 16 1 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 12 1 0 0 0 0
9 11 1 0 0 0 0
9 24 1 0 0 0 0
10 13 1 0 0 0 0
10 25 1 0 0 0 0
11 14 1 0 0 0 0
11 26 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
13 14 2 0 0 0 0
13 29 1 0 0 0 0
14 30 1 0 0 0 0
15 18 1 0 0 0 0
16 17 1 0 0 0 0
17 19 2 0 0 0 0
17 20 1 0 0 0 0
18 33 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
19 21 1 0 0 0 0
19 36 1 0 0 0 0
20 22 2 0 0 0 0
20 37 1 0 0 0 0
21 23 2 0 0 0 0
21 38 1 0 0 0 0
22 23 1 0 0 0 0
22 39 1 0 0 0 0
23 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,2S,5S,6R)-5-acetyloxy-2-chloro-1,6-dihydroxycyclohex-3-en-1-yl]methyl benzoate
4.2 InChl
InChI=1S/C16H17ClO6/c1-10(18)23-12-7-8-13(17)16(21,14(12)19)9-22-15(20)11-5-3-2-4-6-11/h2-8,12-14,19,21H,9H2,1H3/t12-,13-,14+,16+/m0/s1
4.3 InChlKey
YEEMXVYHDPMVQJ-TTZDDIAXSA-N
4.4 Canonical SMILES
CC(=O)O[C@H]1C=C[C@@H]([C@@]([C@@H]1O)(COC(=O)C2=CC=CC=C2)O)Cl
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
