3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 46 0 1 0 0 0 0 0999 V2000
5.8044 1.7191 -0.7296 Br 0 0 0 0 0 0 0 0 0 0 0 0
2.4569 1.7526 -1.1181 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.9814 -1.2789 -0.5997 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0452 -0.1332 -0.5456 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0976 2.1611 0.1276 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3649 -0.3975 0.5194 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0418 -3.8104 -0.5716 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7563 3.5334 -0.9985 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2418 2.0828 0.7560 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0125 -2.6966 0.8175 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9537 1.0800 -0.0090 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3994 0.9662 0.4839 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1153 -0.2310 -0.1454 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2662 -1.4980 -0.0146 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2324 -0.2696 0.0754 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8920 -2.6895 -0.7325 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0445 -0.9399 -0.0743 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7047 3.2246 0.1891 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4259 -0.6777 -0.0371 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8021 -2.1731 0.4492 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0220 -1.8049 0.5324 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0414 4.1082 1.2113 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2464 0.3996 -0.4263 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4030 -1.9090 0.7329 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6295 0.3095 -0.2317 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1967 -0.8279 0.3391 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9662 1.4012 -1.0591 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4366 0.8952 1.5780 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3243 -0.0122 -1.2004 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1303 -1.7712 1.0406 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1180 -0.5394 1.1362 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9985 -2.5008 -1.8059 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8714 -2.9459 -0.3200 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1413 1.9332 1.7560 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0817 2.2431 -0.8412 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8944 -1.0276 0.0028 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1721 -3.5750 -0.9376 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0982 -2.7519 0.5997 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1466 -3.6063 1.2368 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5195 4.8992 0.7058 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8025 4.5602 1.8530 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6522 3.5237 1.8227 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8453 -2.7943 1.1772 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2720 -0.8972 0.4900 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
2 23 1 0 0 0 0
3 14 1 0 0 0 0
3 15 1 0 0 0 0
4 15 1 0 0 0 0
4 17 1 0 0 0 0
5 12 1 0 0 0 0
5 35 1 0 0 0 0
6 13 1 0 0 0 0
6 36 1 0 0 0 0
7 16 1 0 0 0 0
7 37 1 0 0 0 0
8 18 2 0 0 0 0
9 11 1 0 0 0 0
9 18 1 0 0 0 0
9 34 1 0 0 0 0
10 20 1 0 0 0 0
10 21 1 0 0 0 0
10 39 1 0 0 0 0
11 12 1 0 0 0 0
11 15 1 0 0 0 0
11 27 1 0 0 0 0
12 13 1 0 0 0 0
12 28 1 0 0 0 0
13 14 1 0 0 0 0
13 29 1 0 0 0 0
14 16 1 0 0 0 0
14 30 1 0 0 0 0
15 31 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
17 19 1 0 0 0 0
17 20 2 0 0 0 0
18 22 1 0 0 0 0
19 21 2 0 0 0 0
19 23 1 0 0 0 0
20 38 1 0 0 0 0
21 24 1 0 0 0 0
22 40 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
23 25 2 0 0 0 0
24 26 2 0 0 0 0
24 43 1 0 0 0 0
25 26 1 0 0 0 0
26 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(2S,3R,4R,5S,6R)-2-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
4.2 InChl
InChI=1S/C16H18BrClN2O6/c1-6(22)20-13-15(24)14(23)10(5-21)26-16(13)25-9-4-19-8-3-2-7(17)12(18)11(8)9/h2-4,10,13-16,19,21,23-24H,5H2,1H3,(H,20,22)/t10-,13-,14-,15-,16-/m1/s1
4.3 InChlKey
SUWPNTKTZYIFQT-XZINFULNSA-N
4.4 Canonical SMILES
CC(=O)NC1C(C(C(OC1OC2=CNC3=C2C(=C(C=C3)Br)Cl)CO)O)O
4.5 lsomeric SMILES
CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC2=CNC3=C2C(=C(C=C3)Br)Cl)CO)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
