3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 59 0 1 0 0 0 0 0999 V2000
-1.3611 1.4668 0.3521 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4791 0.7198 -0.2252 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1630 0.4721 -0.0904 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3170 4.5914 -0.5614 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3143 5.4606 0.2613 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5175 -2.2379 0.6430 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0325 -3.3451 -0.4198 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6100 0.8574 0.4753 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2566 -1.6214 0.2420 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3359 3.4350 -0.4396 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5147 2.5416 0.0808 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7650 -5.0631 -1.4259 O 0 5 0 0 0 0 0 0 0 0 0 0
-2.5793 -5.3271 0.7455 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7640 -4.5994 -0.2599 N 0 3 0 0 0 0 0 0 0 0 0 0
-0.3669 2.3004 -0.2460 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6314 3.7654 0.1091 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0437 4.1779 -0.3061 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5116 -1.5022 -0.0696 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8913 -2.0847 0.2375 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4195 -0.0368 0.3557 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0046 -1.1636 -0.2620 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0825 3.1721 0.1908 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7680 0.2755 0.2022 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9927 1.8325 0.2634 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6709 1.7379 -0.1412 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8015 1.2340 -0.3808 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4026 -0.4826 0.2949 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3980 -1.0137 -0.9912 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1966 -1.3043 1.3987 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1853 -2.3799 -1.1754 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9838 -2.6705 1.2146 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9782 -3.2083 -0.0725 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3921 2.1475 -1.3336 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5059 3.9301 1.1864 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1140 4.2996 -1.3941 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2820 -1.6104 -1.1363 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0058 -2.2808 1.3106 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4537 0.0507 1.4503 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0540 -1.2127 -1.3566 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2392 3.2898 1.2696 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8162 0.3498 1.2972 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0344 1.9214 1.3558 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7852 2.4466 -0.1775 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6970 1.5914 -1.2290 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8169 0.9736 -0.0690 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7612 1.2499 -1.4750 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2183 4.4465 -1.5179 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6306 6.0720 -0.0622 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7059 -2.1570 1.5936 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3039 -3.9134 -0.1162 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2266 -1.5706 1.2126 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2172 3.3374 -1.3998 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6089 2.7601 -0.1980 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5754 -0.3874 -1.8605 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1991 -0.8890 2.4026 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1918 -2.7646 -2.1921 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8258 -3.2853 2.0970 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 25 1 0 0 0 0
2 20 1 0 0 0 0
2 23 1 0 0 0 0
3 20 1 0 0 0 0
3 24 1 0 0 0 0
4 16 1 0 0 0 0
4 47 1 0 0 0 0
5 17 1 0 0 0 0
5 48 1 0 0 0 0
6 18 1 0 0 0 0
6 49 1 0 0 0 0
7 19 1 0 0 0 0
7 50 1 0 0 0 0
8 25 1 0 0 0 0
8 27 1 0 0 0 0
9 21 1 0 0 0 0
9 51 1 0 0 0 0
10 22 1 0 0 0 0
10 52 1 0 0 0 0
11 26 1 0 0 0 0
11 53 1 0 0 0 0
12 14 1 0 0 0 0
13 14 2 0 0 0 0
14 32 1 0 0 0 0
15 16 1 0 0 0 0
15 24 1 0 0 0 0
15 33 1 0 0 0 0
16 17 1 0 0 0 0
16 34 1 0 0 0 0
17 22 1 0 0 0 0
17 35 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
18 36 1 0 0 0 0
19 21 1 0 0 0 0
19 37 1 0 0 0 0
20 38 1 0 0 0 0
21 23 1 0 0 0 0
21 39 1 0 0 0 0
22 25 1 0 0 0 0
22 40 1 0 0 0 0
23 26 1 0 0 0 0
23 41 1 0 0 0 0
24 42 1 0 0 0 0
24 43 1 0 0 0 0
25 44 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
27 28 2 0 0 0 0
27 29 1 0 0 0 0
28 30 1 0 0 0 0
28 54 1 0 0 0 0
29 31 2 0 0 0 0
29 55 1 0 0 0 0
30 32 2 0 0 0 0
30 56 1 0 0 0 0
31 32 1 0 0 0 0
31 57 1 0 0 0 0
M CHG 2 12 -1 14 1
4. 国际命名与标识
4.1 IUPAC Name
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-nitrophenoxy)oxan-2-yl]methoxy]oxane-3,4,5-triol
4.2 InChl
InChI=1S/C18H25NO13/c20-5-9-11(21)13(23)15(25)17(31-9)29-6-10-12(22)14(24)16(26)18(32-10)30-8-3-1-7(2-4-8)19(27)28/h1-4,9-18,20-26H,5-6H2/t9-,10-,11-,12-,13+,14+,15-,16-,17-,18-/m1/s1
4.3 InChlKey
ISCYUJSLZREARS-NNUBVHJDSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1[N+](=O)[O-])OC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)O)O)O)O)O)O
4.5 lsomeric SMILES
C1=CC(=CC=C1[N+](=O)[O-])O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)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
