3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 39 0 1 0 0 0 0 0999 V2000
3.2101 2.3387 -0.4344 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7464 0.7966 1.1502 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9991 -1.7340 2.0373 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5457 -3.2222 -0.2047 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4313 2.1248 -2.5172 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8316 1.4924 2.3989 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9748 -2.0088 -1.3697 O 0 5 0 0 0 0 0 0 0 0 0 0
-5.5272 -0.8997 0.4424 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6750 0.9217 -0.1412 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5724 1.5328 1.8249 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6933 0.6694 1.6943 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6806 -1.2245 -0.4303 N 0 3 0 0 0 0 0 0 0 0 0 0
3.1021 0.9162 -0.5898 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4704 0.2687 0.7617 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6950 0.5876 -1.1127 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5416 -1.2675 0.7671 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5077 -1.8008 -0.2903 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6153 0.4239 -0.1843 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3592 1.3317 -2.3921 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6328 0.7338 0.7524 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0446 -0.4665 -1.1986 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9809 0.1849 0.6692 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3725 -0.6981 -0.3538 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3574 -1.0009 -1.2794 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8456 0.6632 -1.3539 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7806 0.6040 1.5448 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6785 -0.4845 -1.3389 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5430 -1.6913 0.6124 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8952 1.5847 0.5937 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5276 -1.4445 -0.1162 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2067 -1.5360 -1.3069 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0197 1.1082 -3.2480 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1123 2.5299 -0.1256 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9798 0.3930 2.0037 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3625 -0.7897 -1.9827 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0237 -2.7056 2.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5633 -1.6768 -2.1095 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6473 -3.5495 -0.3818 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 33 1 0 0 0 0
2 14 1 0 0 0 0
2 34 1 0 0 0 0
3 16 1 0 0 0 0
3 36 1 0 0 0 0
4 17 1 0 0 0 0
4 38 1 0 0 0 0
5 19 2 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
7 12 1 0 0 0 0
8 12 2 0 0 0 0
9 15 1 0 0 0 0
9 18 1 0 0 0 0
9 29 1 0 0 0 0
10 20 2 0 0 0 0
11 22 2 0 0 0 0
12 23 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 25 1 0 0 0 0
14 16 1 0 0 0 0
14 26 1 0 0 0 0
15 19 1 0 0 0 0
15 27 1 0 0 0 0
16 17 1 0 0 0 0
16 28 1 0 0 0 0
17 30 1 0 0 0 0
17 31 1 0 0 0 0
18 20 1 0 0 0 0
18 21 2 0 0 0 0
19 32 1 0 0 0 0
20 22 1 0 0 0 0
21 24 1 0 0 0 0
21 35 1 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
24 37 1 0 0 0 0
M CHG 2 7 -1 12 1
4. 国际命名与标识
4.1 IUPAC Name
(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanal
4.2 InChl
InChI=1S/C12H14N4O8/c17-3-6(11(20)12(21)8(19)4-18)13-5-1-2-7(16(22)23)10-9(5)14-24-15-10/h1-3,6,8,11-13,18-21H,4H2/t6-,8+,11+,12+/m0/s1
4.3 InChlKey
QUTFFEUUGHUPQC-ILWYWAAHSA-N
4.4 Canonical SMILES
C1=C(C2=NON=C2C(=C1)[N+](=O)[O-])NC(C=O)C(C(C(CO)O)O)O
4.5 lsomeric SMILES
C1=C(C2=NON=C2C(=C1)[N+](=O)[O-])N[C@@H](C=O)[C@H]([C@@H]([C@@H](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
