3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
69 73 0 1 0 0 0 0 0999 V2000
1.5342 -1.6786 1.0683 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6675 -0.2589 0.3005 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1687 -4.1245 -1.3278 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3075 -5.5718 -0.0697 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5483 -1.3299 -0.1326 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4878 -3.8361 0.7107 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6532 4.8848 0.7813 O 0 5 0 0 0 0 0 0 0 0 0 0
2.6169 4.7988 -1.1521 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1755 4.2353 -0.1802 N 0 3 0 0 0 0 0 0 0 0 0 0
0.7520 -2.1511 -0.0344 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8351 -3.6792 -0.1488 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2891 -4.1503 -0.2197 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1134 -3.5192 0.9006 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9216 -2.0028 0.9577 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6783 -1.6707 0.1958 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9550 0.2977 0.0595 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9189 1.6886 0.7309 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1487 0.3769 -1.4712 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9439 -0.6607 0.7572 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4563 0.0350 -0.1439 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0790 2.4600 0.8005 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3665 0.8061 -1.9990 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1965 -0.5299 2.1228 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7260 2.1732 1.2672 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1057 0.0192 -2.3254 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5849 -1.6575 0.0218 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0462 3.7160 1.4066 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5413 0.8774 -3.3811 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0900 -1.3961 2.7531 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6931 3.4290 1.8732 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2804 0.0905 -3.7074 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4785 -2.5237 0.6518 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8395 0.6837 -1.2137 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9801 0.7781 0.9140 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8532 4.2005 1.9429 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4982 0.5196 -4.2353 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7310 -2.3930 2.0175 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7464 2.0752 -1.2257 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8869 2.1698 0.9021 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2701 2.8185 -0.1678 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1298 -1.6939 -0.9538 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3366 -4.1522 0.7060 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7310 -3.9379 -1.2001 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8032 -3.9621 1.8558 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4022 -1.6676 1.8846 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0135 -2.1139 1.1415 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2533 -2.0533 -0.6504 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5759 -3.6780 -2.0897 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9302 -5.7900 0.7995 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9871 -3.4196 1.4337 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0338 2.1026 0.4329 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2136 1.0564 -1.3714 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6962 0.2138 2.7355 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2057 1.6171 1.2331 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1227 -0.2649 -1.9781 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4246 -1.8097 -1.0407 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9514 4.3129 1.4695 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4920 1.2035 -3.7926 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2816 -1.2991 3.8177 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2363 3.8074 2.2889 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4643 -0.1757 -4.3729 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9767 -3.3011 0.0801 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4363 0.1116 -2.0445 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4809 0.2934 1.7471 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8278 5.1776 2.4162 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6338 0.5761 -5.3113 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4252 -3.0687 2.5084 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2592 2.5460 -2.0757 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3094 2.7165 1.7413 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 14 1 0 0 0 0
2 15 1 0 0 0 0
2 16 1 0 0 0 0
3 11 1 0 0 0 0
3 48 1 0 0 0 0
4 12 1 0 0 0 0
4 49 1 0 0 0 0
5 14 1 0 0 0 0
5 20 1 0 0 0 0
6 13 1 0 0 0 0
6 50 1 0 0 0 0
7 9 1 0 0 0 0
8 9 2 0 0 0 0
9 40 1 0 0 0 0
10 11 1 0 0 0 0
10 15 1 0 0 0 0
10 41 1 0 0 0 0
11 12 1 0 0 0 0
11 42 1 0 0 0 0
12 13 1 0 0 0 0
12 43 1 0 0 0 0
13 14 1 0 0 0 0
13 44 1 0 0 0 0
14 45 1 0 0 0 0
15 46 1 0 0 0 0
15 47 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
16 19 1 0 0 0 0
17 21 2 0 0 0 0
17 24 1 0 0 0 0
18 22 2 0 0 0 0
18 25 1 0 0 0 0
19 23 2 0 0 0 0
19 26 1 0 0 0 0
20 33 2 0 0 0 0
20 34 1 0 0 0 0
21 27 1 0 0 0 0
21 51 1 0 0 0 0
22 28 1 0 0 0 0
22 52 1 0 0 0 0
23 29 1 0 0 0 0
23 53 1 0 0 0 0
24 30 2 0 0 0 0
24 54 1 0 0 0 0
25 31 2 0 0 0 0
25 55 1 0 0 0 0
26 32 2 0 0 0 0
26 56 1 0 0 0 0
27 35 2 0 0 0 0
27 57 1 0 0 0 0
28 36 2 0 0 0 0
28 58 1 0 0 0 0
29 37 2 0 0 0 0
29 59 1 0 0 0 0
30 35 1 0 0 0 0
30 60 1 0 0 0 0
31 36 1 0 0 0 0
31 61 1 0 0 0 0
32 37 1 0 0 0 0
32 62 1 0 0 0 0
33 38 1 0 0 0 0
33 63 1 0 0 0 0
34 39 2 0 0 0 0
34 64 1 0 0 0 0
35 65 1 0 0 0 0
36 66 1 0 0 0 0
37 67 1 0 0 0 0
38 40 2 0 0 0 0
38 68 1 0 0 0 0
39 40 1 0 0 0 0
39 69 1 0 0 0 0
M CHG 2 7 -1 9 1
4. 国际命名与标识
4.1 IUPAC Name
(2R,3R,4S,5S,6R)-2-(4-nitrophenoxy)-6-(trityloxymethyl)oxane-3,4,5-triol
4.2 InChl
InChI=1S/C31H29NO8/c33-27-26(40-30(29(35)28(27)34)39-25-18-16-24(17-19-25)32(36)37)20-38-31(21-10-4-1-5-11-21,22-12-6-2-7-13-22)23-14-8-3-9-15-23/h1-19,26-30,33-35H,20H2/t26-,27-,28+,29-,30+/m1/s1
4.3 InChlKey
HUYKQPASBOHHIN-RLXMVLCYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)OCC4C(C(C(C(O4)OC5=CC=C(C=C5)[N+](=O)[O-])O)O)O
4.5 lsomeric SMILES
C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)OC[C@@H]4[C@H]([C@@H]([C@H]([C@H](O4)OC5=CC=C(C=C5)[N+](=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
