3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 46 0 1 0 0 0 0 0999 V2000
2.2339 -0.8594 0.0169 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3046 1.0409 -0.2863 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3815 0.5607 0.0449 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4601 -2.5565 0.3827 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0773 2.7482 -0.5935 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8088 2.3699 0.2797 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5321 -0.0966 1.5320 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1842 -1.8873 -0.3153 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8439 0.8353 0.5976 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9159 2.7279 -0.2443 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0328 -3.4362 -0.4949 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8684 -0.2249 0.2122 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8633 -1.3158 -0.1909 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5557 1.5569 0.0309 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0251 1.3517 -0.3364 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7064 0.3799 -0.4542 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5139 -0.0283 0.1047 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2722 -0.9701 0.2911 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5708 -1.1092 -0.4349 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6546 0.4586 -0.0959 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4785 -0.4895 -0.3581 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5506 1.4492 0.2737 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9578 -2.5055 0.0383 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7794 -0.1570 1.3051 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8728 -1.4460 -1.2801 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4499 1.6988 1.1134 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1566 1.4595 -1.4204 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6591 0.3709 -1.5517 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5406 -0.1975 -0.2386 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3634 -1.1137 1.3748 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5623 -1.0958 -1.5329 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8840 0.5043 -1.1672 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5207 -0.5109 -1.4539 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1063 -1.4529 0.0061 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4482 1.5645 1.3590 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9008 -2.5905 1.1278 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9670 -2.7784 -0.2848 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4415 -2.4487 1.3490 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1371 2.8400 -0.3624 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4537 3.2273 -0.0114 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1024 0.6243 1.8491 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9065 -2.7843 -0.0618 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6619 0.7945 1.5520 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3356 2.6018 -1.1115 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0966 -3.3939 -1.4643 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 19 1 0 0 0 0
2 12 1 0 0 0 0
2 22 1 0 0 0 0
3 16 1 0 0 0 0
3 21 1 0 0 0 0
4 13 1 0 0 0 0
4 38 1 0 0 0 0
5 14 1 0 0 0 0
5 39 1 0 0 0 0
6 15 1 0 0 0 0
6 40 1 0 0 0 0
7 17 1 0 0 0 0
7 41 1 0 0 0 0
8 18 1 0 0 0 0
8 42 1 0 0 0 0
9 20 1 0 0 0 0
9 43 1 0 0 0 0
10 22 1 0 0 0 0
10 44 1 0 0 0 0
11 23 1 0 0 0 0
11 45 1 0 0 0 0
12 13 1 0 0 0 0
12 21 1 0 0 0 0
12 24 1 0 0 0 0
13 18 1 0 0 0 0
13 25 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 26 1 0 0 0 0
15 17 1 0 0 0 0
15 27 1 0 0 0 0
16 28 1 0 0 0 0
17 19 1 0 0 0 0
17 29 1 0 0 0 0
18 20 1 0 0 0 0
18 30 1 0 0 0 0
19 23 1 0 0 0 0
19 31 1 0 0 0 0
20 22 1 0 0 0 0
20 32 1 0 0 0 0
21 33 1 0 0 0 0
21 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
(3R,4S,5S,6R)-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol
4.2 InChl
InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5+,6-,7+,8+,9-,10-,11?,12-/m1/s1
4.3 InChlKey
DLRVVLDZNNYCBX-VDGMBKLFSA-N
4.4 Canonical SMILES
C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)O)O)O)O)O)O)O)O
4.5 lsomeric SMILES
C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H](C(O2)O)O)O)O)O)O)O)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
