3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 43 0 1 0 0 0 0 0999 V2000
4.9400 -0.9745 -0.4092 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.1075 0.2440 3.1779 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.2559 -3.5006 -0.9498 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.4535 -0.7998 0.4320 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5589 1.2189 -0.3661 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9303 -0.5661 -0.0728 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0057 2.4093 -0.1070 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6000 -0.0611 -1.0685 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3249 1.0791 -2.4235 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6626 1.7102 0.3018 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5005 -1.4567 2.4683 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4561 0.6324 0.5783 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8863 1.0458 0.2470 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2052 0.1146 -0.9032 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5459 -1.1764 -0.4312 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7938 0.8560 -0.0911 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7296 1.5000 -1.1199 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1824 1.0802 -0.8813 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2692 -0.4479 -0.7561 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2509 -1.0403 0.2351 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0396 1.0157 1.9897 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0166 -2.0238 -1.5752 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5470 -0.8593 1.7247 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5994 0.8562 1.0559 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7916 0.4868 -1.8473 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2435 -1.7714 0.1720 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0956 1.2859 0.8662 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6158 2.5895 -1.0794 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8143 1.4092 -1.7152 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0338 -0.8636 -1.7441 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2010 -2.1224 0.0555 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0559 2.0990 2.1445 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0576 0.6478 2.2788 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2455 -1.4893 -2.1387 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8185 -2.3175 -2.2586 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6004 0.1907 2.0193 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4846 -1.3464 2.0069 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7242 2.9375 0.6590 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9740 -0.3752 -0.2278 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9130 1.5118 -3.0657 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5966 2.6713 0.1704 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7084 -1.3311 3.4099 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
2 21 1 0 0 0 0
3 22 1 0 0 0 0
4 12 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 16 1 0 0 0 0
6 20 1 0 0 0 0
7 13 1 0 0 0 0
7 38 1 0 0 0 0
8 14 1 0 0 0 0
8 39 1 0 0 0 0
9 17 1 0 0 0 0
9 40 1 0 0 0 0
10 18 1 0 0 0 0
10 41 1 0 0 0 0
11 23 1 0 0 0 0
11 42 1 0 0 0 0
12 13 1 0 0 0 0
12 21 1 0 0 0 0
13 14 1 0 0 0 0
13 24 1 0 0 0 0
14 15 1 0 0 0 0
14 25 1 0 0 0 0
15 22 1 0 0 0 0
15 26 1 0 0 0 0
16 17 1 0 0 0 0
16 27 1 0 0 0 0
17 18 1 0 0 0 0
17 28 1 0 0 0 0
18 19 1 0 0 0 0
18 29 1 0 0 0 0
19 20 1 0 0 0 0
19 30 1 0 0 0 0
20 23 1 0 0 0 0
20 31 1 0 0 0 0
21 32 1 0 0 0 0
21 33 1 0 0 0 0
22 34 1 0 0 0 0
22 35 1 0 0 0 0
23 36 1 0 0 0 0
23 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3R,4R,5R,6R)-2-[(2R,3S,4S,5S)-2,5-bis(chloromethyl)-3,4-dihydroxyoxolan-2-yl]oxy-5-chloro-6-(hydroxymethyl)oxane-3,4-diol
4.2 InChl
InChI=1S/C12H19Cl3O8/c13-1-4-7(17)10(20)12(3-14,22-4)23-11-9(19)8(18)6(15)5(2-16)21-11/h4-11,16-20H,1-3H2/t4-,5-,6+,7-,8+,9-,10+,11-,12+/m1/s1
4.3 InChlKey
BAQAVOSOZGMPRM-QBMZZYIRSA-N
4.4 Canonical SMILES
C(C1C(C(C(C(O1)OC2(C(C(C(O2)CCl)O)O)CCl)O)O)Cl)O
4.5 lsomeric SMILES
C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)CCl)O)O)CCl)O)O)Cl)O
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
