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
6.9309 -0.1055 0.1955 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.9509 -1.2340 -0.5622 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0100 0.0486 -0.6620 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2721 2.0884 0.0818 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3374 -0.5252 0.6651 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8276 -3.8266 -0.3528 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0939 2.9714 -1.2069 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3937 2.2402 0.5803 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2252 -2.2729 0.7864 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0649 1.1503 -0.0974 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4766 0.9655 0.4673 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1323 -0.3108 -0.0648 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1909 -1.5077 0.0925 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2471 -0.1401 0.0238 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7609 -2.7770 -0.5324 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0544 -0.6541 -0.1810 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4642 3.0563 -0.0388 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4297 -0.2900 -0.2152 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9607 -1.8778 0.4410 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1425 -1.3225 0.3979 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0592 4.1236 0.8846 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1386 0.8224 -0.7106 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5343 -1.2982 0.5409 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5311 0.8604 -0.5748 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2162 -0.1848 0.0419 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1370 1.4246 -1.1589 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4609 0.9543 1.5642 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4061 -0.1732 -1.1178 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9889 -1.7134 1.1526 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0697 -0.3424 1.0910 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9142 -2.6470 -1.6090 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7076 -3.0626 -0.0638 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5783 2.3721 1.5708 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3059 2.1153 -0.8896 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1010 -0.6922 1.5934 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2089 -4.6228 -0.7604 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1193 -2.5166 0.6703 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4535 -3.1375 1.2572 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7482 4.8140 1.1438 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8608 4.6788 0.3897 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4576 3.6680 1.7956 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6178 1.6443 -1.1934 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0572 -2.1181 1.0234 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0698 1.7233 -0.9599 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
2 13 1 0 0 0 0
2 14 1 0 0 0 0
3 14 1 0 0 0 0
3 16 1 0 0 0 0
4 11 1 0 0 0 0
4 34 1 0 0 0 0
5 12 1 0 0 0 0
5 35 1 0 0 0 0
6 15 1 0 0 0 0
6 36 1 0 0 0 0
7 17 2 0 0 0 0
8 10 1 0 0 0 0
8 17 1 0 0 0 0
8 33 1 0 0 0 0
9 19 1 0 0 0 0
9 20 1 0 0 0 0
9 38 1 0 0 0 0
10 11 1 0 0 0 0
10 14 1 0 0 0 0
10 26 1 0 0 0 0
11 12 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 15 1 0 0 0 0
13 29 1 0 0 0 0
14 30 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
16 18 1 0 0 0 0
16 19 2 0 0 0 0
17 21 1 0 0 0 0
18 20 2 0 0 0 0
18 22 1 0 0 0 0
19 37 1 0 0 0 0
20 23 1 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
22 24 2 0 0 0 0
22 42 1 0 0 0 0
23 25 2 0 0 0 0
23 43 1 0 0 0 0
24 25 1 0 0 0 0
24 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-[(6-chloro-1H-indol-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
4.2 InChl
InChI=1S/C16H19ClN2O6/c1-7(21)19-13-15(23)14(22)12(6-20)25-16(13)24-11-5-18-10-4-8(17)2-3-9(10)11/h2-5,12-16,18,20,22-23H,6H2,1H3,(H,19,21)/t12-,13-,14-,15-,16-/m1/s1
4.3 InChlKey
BPAUSWAPDXGBCS-OXGONZEZSA-N
4.4 Canonical SMILES
CC(=O)NC1C(C(C(OC1OC2=CNC3=C2C=CC(=C3)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=CC(=C3)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
