3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 40 0 1 0 0 0 0 0999 V2000
4.3994 2.5158 1.7953 Br 0 0 0 0 0 0 0 0 0 0 0 0
1.2608 2.3490 0.5737 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.7998 -1.2908 -0.1273 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4557 0.3828 -1.1242 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2407 2.0648 0.0651 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2902 -0.5027 1.1163 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6845 1.5326 -2.2952 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8061 -2.5964 2.0610 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1103 -1.9783 -1.4970 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0407 1.2968 0.0908 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0961 0.2753 1.2301 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8701 0.5834 -1.2505 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8843 -0.6633 1.1617 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6686 -0.3642 -1.2088 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9518 -1.7761 2.2022 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7069 -0.3379 -1.1007 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9228 -0.0023 -0.4785 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8000 -1.0566 -0.7420 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8308 -1.5445 -1.7190 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3831 1.0879 0.2864 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1197 -1.0752 -0.2770 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7008 1.0829 0.7582 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5540 0.0170 0.4795 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2148 1.9991 0.2561 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1458 0.7890 2.1960 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7855 0.0262 -1.4833 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9606 -0.0959 1.3281 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6777 -0.9270 -2.1500 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8285 -2.4165 2.0626 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9698 -1.3699 3.2178 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1778 2.6782 -0.6868 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1901 -1.1104 0.3644 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5814 1.0385 -3.1263 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1577 -2.1540 -2.3050 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7957 -2.9338 1.1489 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4943 -2.8485 -1.8387 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7845 -1.9047 -0.4935 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5783 0.0140 0.8465 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
2 20 1 0 0 0 0
3 13 1 0 0 0 0
3 14 1 0 0 0 0
4 14 1 0 0 0 0
4 16 1 0 0 0 0
5 10 1 0 0 0 0
5 31 1 0 0 0 0
6 11 1 0 0 0 0
6 32 1 0 0 0 0
7 12 1 0 0 0 0
7 33 1 0 0 0 0
8 15 1 0 0 0 0
8 35 1 0 0 0 0
9 18 1 0 0 0 0
9 19 1 0 0 0 0
9 36 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 24 1 0 0 0 0
11 13 1 0 0 0 0
11 25 1 0 0 0 0
12 14 1 0 0 0 0
12 26 1 0 0 0 0
13 15 1 0 0 0 0
13 27 1 0 0 0 0
14 28 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
16 17 1 0 0 0 0
16 19 2 0 0 0 0
17 18 2 0 0 0 0
17 20 1 0 0 0 0
18 21 1 0 0 0 0
19 34 1 0 0 0 0
20 22 2 0 0 0 0
21 23 2 0 0 0 0
21 37 1 0 0 0 0
22 23 1 0 0 0 0
23 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3R,4S,5R,6R)-2-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
4.2 InChl
InChI=1S/C14H15BrClNO6/c15-5-1-2-6-9(10(5)16)7(3-17-6)22-14-13(21)12(20)11(19)8(4-18)23-14/h1-3,8,11-14,17-21H,4H2/t8-,11+,12+,13-,14+/m1/s1
4.3 InChlKey
OPIFSICVWOWJMJ-YGEXGZRRSA-N
4.4 Canonical SMILES
C1=CC(=C(C2=C1NC=C2OC3C(C(C(C(O3)CO)O)O)O)Cl)Br
4.5 lsomeric SMILES
C1=CC(=C(C2=C1NC=C2O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)Cl)Br
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
