3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 63 0 1 0 0 0 0 0999 V2000
2.9808 0.6743 -0.4130 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3100 -0.5200 0.3770 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6534 -2.5547 0.6933 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4439 -3.1157 0.1885 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1298 1.5826 -0.4183 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1010 -0.7654 0.8284 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0537 -0.2308 0.1889 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5435 -1.6706 0.0173 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9517 -1.8359 0.5892 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8903 -0.7454 0.0728 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2617 0.6412 0.2119 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6988 -0.0116 -0.4767 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5858 0.0322 0.0725 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6404 0.0916 -1.4692 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6038 -0.9739 0.6538 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6649 1.4203 0.7463 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0097 -1.0390 -2.1980 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9672 -0.8049 0.4121 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7803 2.2325 0.5413 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3202 1.2757 -2.1334 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1595 -2.0512 1.4204 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6209 1.8613 1.5597 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8811 2.9020 0.0413 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0591 -0.9854 -3.5911 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8864 -1.7134 0.9370 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8517 3.4858 1.1498 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3694 1.3293 -3.5265 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0788 -2.9598 1.9454 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6924 3.1145 2.1680 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7392 0.1988 -4.2552 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4422 -2.7909 1.7034 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8079 3.9266 1.9632 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9713 0.0008 1.2585 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5446 -1.9542 -1.0423 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9293 -1.8474 1.6852 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1658 -0.9384 -0.9709 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1632 0.8996 1.2757 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7159 -0.5259 -1.4454 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6343 1.0687 -0.6372 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6316 -2.3003 1.6317 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4924 -3.1307 -0.7827 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8782 -0.5959 1.7597 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2377 -1.9869 -1.7202 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3490 -0.0054 -0.2120 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5944 1.9440 -0.1129 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0213 2.1840 -1.6202 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1121 -2.2235 1.6464 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2435 1.2575 1.8017 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5428 3.5839 -0.4997 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1003 2.9852 1.1103 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8454 3.1954 -0.1558 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3400 -1.8674 -4.1593 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9472 -1.5877 0.7410 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7161 4.1220 0.9838 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1186 2.2504 -4.0444 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7337 -3.7980 2.5437 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1146 3.4537 2.8109 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7757 0.2400 -5.3398 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1577 -3.4994 2.1105 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8639 4.9020 2.4376 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 11 1 0 0 0 0
2 12 1 0 0 0 0
2 13 1 0 0 0 0
3 8 1 0 0 0 0
3 40 1 0 0 0 0
4 9 1 0 0 0 0
4 41 1 0 0 0 0
5 11 1 0 0 0 0
5 23 1 0 0 0 0
6 10 1 0 0 0 0
6 42 1 0 0 0 0
7 8 1 0 0 0 0
7 12 1 0 0 0 0
7 33 1 0 0 0 0
8 9 1 0 0 0 0
8 34 1 0 0 0 0
9 10 1 0 0 0 0
9 35 1 0 0 0 0
10 11 1 0 0 0 0
10 36 1 0 0 0 0
11 37 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
14 17 2 0 0 0 0
14 20 1 0 0 0 0
15 18 2 0 0 0 0
15 21 1 0 0 0 0
16 19 2 0 0 0 0
16 22 1 0 0 0 0
17 24 1 0 0 0 0
17 43 1 0 0 0 0
18 25 1 0 0 0 0
18 44 1 0 0 0 0
19 26 1 0 0 0 0
19 45 1 0 0 0 0
20 27 2 0 0 0 0
20 46 1 0 0 0 0
21 28 2 0 0 0 0
21 47 1 0 0 0 0
22 29 2 0 0 0 0
22 48 1 0 0 0 0
23 49 1 0 0 0 0
23 50 1 0 0 0 0
23 51 1 0 0 0 0
24 30 2 0 0 0 0
24 52 1 0 0 0 0
25 31 2 0 0 0 0
25 53 1 0 0 0 0
26 32 2 0 0 0 0
26 54 1 0 0 0 0
27 30 1 0 0 0 0
27 55 1 0 0 0 0
28 31 1 0 0 0 0
28 56 1 0 0 0 0
29 32 1 0 0 0 0
29 57 1 0 0 0 0
30 58 1 0 0 0 0
31 59 1 0 0 0 0
32 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3S,4R,5R,6S)-2-methoxy-6-(trityloxymethyl)oxane-3,4,5-triol
4.2 InChl
InChI=1S/C26H28O6/c1-30-25-24(29)23(28)22(27)21(32-25)17-31-26(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-16,21-25,27-29H,17H2,1H3/t21-,22-,23+,24-,25-/m0/s1
4.3 InChlKey
WYAMNJUPQNEGOI-GIDFYXQGSA-N
4.4 Canonical SMILES
CO[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)COC(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4)O)O)O
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
