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
-5.7055 -1.7802 -0.9087 Br 0 0 0 0 0 0 0 0 0 0 0 0
-2.3439 -1.7571 -1.1612 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.0159 1.3448 -0.4221 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0119 0.1584 -0.4686 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1591 -2.0896 0.4294 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3714 0.0363 -1.3405 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0679 3.8816 -0.3272 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8741 -3.5070 -0.8851 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2816 -2.0474 0.8816 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0494 2.6727 0.8456 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0037 -1.0354 0.1383 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4288 -0.8922 0.6842 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1498 0.2976 0.0469 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2940 1.5594 0.1865 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2614 0.3074 0.2050 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9261 2.7674 -0.4949 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0182 0.9429 -0.0278 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7795 -3.1975 0.2998 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3957 0.6589 -0.0499 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8170 2.1730 0.5200 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0322 1.7694 0.5088 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0959 -4.0891 1.3015 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1824 -0.4258 -0.4853 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4217 1.8496 0.6544 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5735 -0.3595 -0.3461 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1815 0.7615 0.2154 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0545 -1.3640 -0.9076 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4021 -0.7504 1.7724 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1351 0.4315 0.5059 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1280 1.7991 1.2450 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0997 0.5619 1.2633 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0411 2.6050 -1.5714 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9019 2.9999 -0.0574 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1472 -1.8983 1.8777 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6742 -2.8208 0.8486 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5158 0.0765 -1.8000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4920 4.6392 -0.7651 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0669 2.7642 0.7137 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2149 3.5748 1.2701 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4323 -4.8920 0.7798 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8416 -4.5249 1.9719 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6292 -3.5147 1.8851 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8957 2.7221 1.0913 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2631 0.8122 0.3232 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,5R,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-LMXXTMHSSA-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
