3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 39 0 1 0 0 0 0 0999 V2000
-5.1331 -1.4201 -2.4733 Br 0 0 0 0 0 0 0 0 0 0 0 0
-6.5335 0.8658 -0.4829 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.5788 0.4507 -0.0833 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0675 -1.2645 0.3826 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6253 -2.2267 -0.7332 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2310 -3.0389 0.7771 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2329 0.5638 -0.1931 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0103 2.9472 -0.5096 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8732 2.6966 -1.2620 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0039 1.0349 2.0417 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8054 -1.3601 0.0522 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3563 -1.8457 0.0038 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9384 0.0553 -0.5106 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4022 -0.7989 0.5793 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8883 0.9783 0.0950 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8363 2.2814 -0.6347 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9374 -0.4506 0.8292 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2346 -0.3370 0.2977 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8952 0.6111 1.0819 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8059 0.3893 1.8918 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9304 -0.9372 -0.7706 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2221 0.9906 0.8502 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2580 -0.5673 -1.0141 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8921 0.3820 -0.2149 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1902 -1.4159 1.0782 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0713 -2.0977 -1.0253 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8591 0.0303 -1.6045 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5960 -0.6968 1.6560 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0600 1.1888 1.1579 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5352 -1.8861 -0.6885 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8604 -3.6862 0.4159 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3168 0.5915 0.7753 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0055 0.6040 2.5727 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2061 1.7224 2.7544 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4290 -1.6767 -1.3895 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7026 1.7316 1.4817 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9971 3.8059 -0.9837 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
2 24 1 0 0 0 0
3 14 1 0 0 0 0
3 15 1 0 0 0 0
4 14 1 0 0 0 0
4 17 1 0 0 0 0
5 11 1 0 0 0 0
5 30 1 0 0 0 0
6 12 1 0 0 0 0
6 31 1 0 0 0 0
7 13 1 0 0 0 0
7 32 1 0 0 0 0
8 16 1 0 0 0 0
8 37 1 0 0 0 0
9 16 2 0 0 0 0
10 19 1 0 0 0 0
10 20 1 0 0 0 0
10 34 1 0 0 0 0
11 12 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 16 1 0 0 0 0
15 29 1 0 0 0 0
17 18 1 0 0 0 0
17 20 2 0 0 0 0
18 19 1 0 0 0 0
18 21 2 0 0 0 0
19 22 2 0 0 0 0
20 33 1 0 0 0 0
21 23 1 0 0 0 0
21 35 1 0 0 0 0
22 24 1 0 0 0 0
22 36 1 0 0 0 0
23 24 2 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3S,4S,5R,6S)-6-[(5-bromo-6-chloro-1H-indol-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
4.2 InChl
InChI=1S/C14H13BrClNO7/c15-5-1-4-7(2-6(5)16)17-3-8(4)23-14-11(20)9(18)10(19)12(24-14)13(21)22/h1-3,9-12,14,17-20H,(H,21,22)/t9-,10-,11+,12-,14+/m0/s1
4.3 InChlKey
GAZVSOQUFLIBJQ-BYNIDDHOSA-N
4.4 Canonical SMILES
C1=C2C(=CC(=C1Br)Cl)NC=C2OC3C(C(C(C(O3)C(=O)O)O)O)O
4.5 lsomeric SMILES
C1=C2C(=CC(=C1Br)Cl)NC=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=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
