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
-1.7879 0.0203 0.2504 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6526 0.2305 -1.1983 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1879 -1.7604 -0.9663 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4267 -2.7551 0.7644 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9995 0.0311 0.5751 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0884 -4.3099 1.3703 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2794 2.7686 -0.0017 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8536 3.9050 0.6746 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7975 1.8851 1.3017 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4307 -3.3120 -0.8463 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5980 -1.6793 -1.0539 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4540 2.7006 -1.0358 O 0 5 0 0 0 0 0 0 0 0 0 0
7.1201 1.4444 0.6368 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2183 1.8719 -0.1236 N 0 3 0 0 0 0 0 0 0 0 0 0
-1.0339 -1.0751 -0.2564 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0958 -2.2344 0.7363 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3888 0.7687 -0.8047 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1496 -3.3587 0.3102 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5217 2.2551 -0.4690 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5996 2.5011 0.5849 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4074 -0.6445 -0.5330 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2520 -2.8163 -0.0010 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9032 1.8016 0.1946 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6548 0.3343 -0.1805 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1677 -3.8924 -0.5780 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9124 -0.3392 -0.7231 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2794 0.4830 0.4037 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5647 1.4042 -0.6041 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2990 0.0219 1.2365 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8698 1.8644 -0.7790 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6040 0.4822 1.0614 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8894 1.4036 0.0539 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4834 -1.4420 -1.1916 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8771 -1.8914 1.7541 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7444 0.7201 -1.6914 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5607 -3.8737 -0.5667 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7864 2.8120 -1.3771 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2576 2.1856 1.5774 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3754 0.0548 -1.3754 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7233 -2.4381 0.9136 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3703 2.3337 -0.6431 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3206 -0.2382 0.6950 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7695 -4.2769 -1.5230 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3005 -4.7221 0.1229 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2575 0.1578 -1.6358 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7180 -0.3367 0.0173 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6558 -3.0531 -0.1323 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3072 -3.8726 2.1435 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6126 2.5911 -0.6868 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1486 4.2163 -0.1981 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4091 1.3848 2.0396 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9961 -4.0120 -1.2146 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4100 -2.0878 -1.3993 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7818 1.7899 -1.2507 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0832 -0.6922 2.0263 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0546 2.5851 -1.5715 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3725 0.1016 1.7294 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 17 1 0 0 0 0
2 17 1 0 0 0 0
2 24 1 0 0 0 0
3 21 1 0 0 0 0
3 22 1 0 0 0 0
4 16 1 0 0 0 0
4 47 1 0 0 0 0
5 21 1 0 0 0 0
5 27 1 0 0 0 0
6 18 1 0 0 0 0
6 48 1 0 0 0 0
7 19 1 0 0 0 0
7 49 1 0 0 0 0
8 20 1 0 0 0 0
8 50 1 0 0 0 0
9 23 1 0 0 0 0
9 51 1 0 0 0 0
10 25 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 21 1 0 0 0 0
15 33 1 0 0 0 0
16 18 1 0 0 0 0
16 34 1 0 0 0 0
17 19 1 0 0 0 0
17 35 1 0 0 0 0
18 22 1 0 0 0 0
18 36 1 0 0 0 0
19 20 1 0 0 0 0
19 37 1 0 0 0 0
20 23 1 0 0 0 0
20 38 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 24 1 0 0 0 0
23 41 1 0 0 0 0
24 26 1 0 0 0 0
24 42 1 0 0 0 0
25 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,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-nitrophenoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
4.2 InChl
InChI=1S/C18H25NO13/c20-5-9-11(22)13(24)15(26)17(30-9)32-16-14(25)12(23)10(6-21)31-18(16)29-8-3-1-7(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
ZGWCYKZKLZNQQX-TXSAWVTMSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1[N+](=O)[O-])OC2C(C(C(C(O2)CO)O)O)OC3C(C(C(C(O3)CO)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)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)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
