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
5.3554 2.0331 -1.0270 Br 0 0 0 0 0 0 0 0 0 0 0 0
6.6869 -0.6779 0.3956 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.2164 -1.1783 -0.5908 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1997 -0.0141 -0.6018 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3513 2.2617 0.0798 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5885 -0.2962 0.5616 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2532 -3.7172 -0.4767 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0881 2.9177 -1.0669 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4848 2.2250 0.6615 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8472 -2.5053 0.7894 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2003 1.1958 -0.0641 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6364 1.0829 0.4562 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3519 -0.1369 -0.1286 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4892 -1.3926 0.0218 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4654 -0.1447 0.0443 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1161 -2.6084 -0.6532 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8146 -0.7992 -0.1260 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4884 2.9969 0.0915 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1896 -0.5025 -0.1319 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6156 -2.0216 0.4376 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8271 -1.5984 0.4536 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0707 4.0066 1.0577 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9734 0.5824 -0.5721 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2148 -1.6638 0.6215 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3627 0.5309 -0.4105 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9717 -0.5759 0.1774 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2244 1.5011 -1.1193 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6564 1.0399 1.5522 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5803 0.0515 -1.1854 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3332 -1.6361 1.0815 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3298 -0.3855 1.1095 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2421 -2.4496 -1.7293 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0861 -2.8620 -0.2175 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6918 2.3440 1.6492 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3529 2.3172 -0.8910 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1209 -0.9446 0.0711 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3915 -3.4839 -0.8627 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2679 -2.6151 0.6267 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0140 -3.3991 1.2306 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9273 4.5143 0.6059 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6969 4.7462 1.3016 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4013 3.5071 1.9729 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4918 1.4423 -1.0298 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6749 -2.5330 1.0815 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
2 26 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 1 0 0 0 0
19 23 2 0 0 0 0
20 38 1 0 0 0 0
21 24 2 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 1 0 0 0 0
23 43 1 0 0 0 0
24 26 1 0 0 0 0
24 44 1 0 0 0 0
25 26 2 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-6-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)12(5-21)26-16(13)25-11-4-19-10-3-9(18)8(17)2-7(10)11/h2-4,12-16,19,21,23-24H,5H2,1H3,(H,20,22)/t12-,13-,14-,15-,16-/m1/s1
4.3 InChlKey
GJFJDKFSKAEJGX-OXGONZEZSA-N
4.4 Canonical SMILES
CC(=O)NC1C(C(C(OC1OC2=CNC3=CC(=C(C=C32)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=CC(=C(C=C32)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
