3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 41 0 1 0 0 0 0 0999 V2000
1.0832 -0.5999 0.0203 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1074 1.4066 0.0136 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5697 1.3221 1.0293 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6654 -1.3603 -0.0439 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3332 2.8288 -0.1576 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9365 -3.2434 -0.7189 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1004 0.4042 1.6274 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5935 0.7914 0.1316 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4755 -0.7099 0.3950 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2573 1.4992 0.3562 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2737 -1.2989 -0.3475 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1168 0.7742 -0.3583 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0661 -2.7714 -0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2520 0.8948 -0.5336 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2544 0.3900 0.2899 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3781 0.8958 -1.9249 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4162 -0.1275 -0.3200 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5250 0.3841 -2.5189 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5434 -0.1268 -1.7195 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4259 -0.6353 0.5084 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2700 -0.6221 1.8871 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0983 -0.0959 2.3916 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9729 0.9821 -0.8791 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3838 -0.8888 1.4733 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0441 1.5862 1.4283 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4035 -1.2175 -1.4353 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2571 0.8574 -1.4439 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8645 -2.9001 1.0612 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9349 -3.3747 -0.2873 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2524 1.1832 1.9379 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7488 -1.2192 -1.0024 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5222 2.7739 -1.1099 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8200 -4.1797 -0.4839 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6020 1.3119 -2.5609 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6293 0.3875 -3.5996 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4378 -0.5236 -2.1946 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3397 -1.0444 0.0837 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0404 -1.0109 2.5424 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9204 -0.0591 3.4613 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 12 1 0 0 0 0
2 12 1 0 0 0 0
2 14 1 0 0 0 0
3 8 1 0 0 0 0
3 30 1 0 0 0 0
4 9 1 0 0 0 0
4 31 1 0 0 0 0
5 10 1 0 0 0 0
5 32 1 0 0 0 0
6 13 1 0 0 0 0
6 33 1 0 0 0 0
7 15 1 0 0 0 0
7 22 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 23 1 0 0 0 0
9 11 1 0 0 0 0
9 24 1 0 0 0 0
10 12 1 0 0 0 0
10 25 1 0 0 0 0
11 13 1 0 0 0 0
11 26 1 0 0 0 0
12 27 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
14 15 1 0 0 0 0
14 16 2 0 0 0 0
15 17 2 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 20 1 0 0 0 0
18 19 2 0 0 0 0
18 35 1 0 0 0 0
19 36 1 0 0 0 0
20 21 2 0 0 0 0
20 37 1 0 0 0 0
21 22 1 0 0 0 0
21 38 1 0 0 0 0
22 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-quinolin-8-yloxyoxane-3,4,5-triol
4.2 InChl
InChI=1S/C15H17NO6/c17-7-10-12(18)13(19)14(20)15(22-10)21-9-5-1-3-8-4-2-6-16-11(8)9/h1-6,10,12-15,17-20H,7H2/t10-,12-,13+,14-,15-/m1/s1
4.3 InChlKey
BWMXDESAZVPVGR-TVKJYDDYSA-N
4.4 Canonical SMILES
C1=CC2=C(C(=C1)OC3C(C(C(C(O3)CO)O)O)O)N=CC=C2
4.5 lsomeric SMILES
C1=CC2=C(C(=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)N=CC=C2
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
