3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 40 0 1 0 0 0 0 0999 V2000
-4.9386 2.0446 2.0779 Br 0 0 0 0 0 0 0 0 0 0 0 0
-6.4104 -0.5553 0.5880 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.7150 -0.5808 0.3232 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2967 1.0589 -0.5393 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8677 2.0463 0.4832 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3578 -0.7985 0.6328 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5561 2.6047 -1.2562 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9370 -3.2862 0.7564 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8522 -1.4538 -1.7219 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0271 1.0635 -0.1233 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0711 -0.1957 0.7427 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6036 1.6094 -0.2342 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0032 -1.1980 0.2983 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6108 0.5046 -0.5953 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9495 -2.4119 1.2204 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7379 0.2120 -0.8284 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0478 0.2699 -0.3191 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7387 -0.7964 -0.8990 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6282 -0.8416 -1.6825 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7325 1.1143 0.5772 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0854 -1.0612 -0.6262 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0798 0.8613 0.8596 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7439 -0.2102 0.2659 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4451 0.8707 -1.1190 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9269 0.0803 1.7945 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3114 2.1013 0.7013 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1980 -1.5558 -0.7220 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8151 0.1617 -1.6189 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6980 -2.1247 2.2468 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8979 -2.9566 1.2289 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7595 1.6645 0.5515 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4917 -1.0536 -0.2960 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8182 2.1889 -2.0952 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1835 -1.2322 -2.2797 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1012 -2.7889 0.7443 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0742 -2.2696 -2.2757 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2077 1.9480 1.0362 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5894 -1.9000 -1.0966 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
2 23 1 0 0 0 0
3 13 1 0 0 0 0
3 14 1 0 0 0 0
4 14 1 0 0 0 0
4 16 1 0 0 0 0
5 10 1 0 0 0 0
5 31 1 0 0 0 0
6 11 1 0 0 0 0
6 32 1 0 0 0 0
7 12 1 0 0 0 0
7 33 1 0 0 0 0
8 15 1 0 0 0 0
8 35 1 0 0 0 0
9 18 1 0 0 0 0
9 19 1 0 0 0 0
9 36 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 24 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 29 1 0 0 0 0
15 30 1 0 0 0 0
16 17 1 0 0 0 0
16 19 2 0 0 0 0
17 18 1 0 0 0 0
17 20 2 0 0 0 0
18 21 2 0 0 0 0
19 34 1 0 0 0 0
20 22 1 0 0 0 0
20 37 1 0 0 0 0
21 23 1 0 0 0 0
21 38 1 0 0 0 0
22 23 2 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3R,4S,5S,6R)-2-[(5-bromo-6-chloro-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
4.2 InChl
InChI=1S/C14H15BrClNO6/c15-6-1-5-8(2-7(6)16)17-3-9(5)22-14-13(21)12(20)11(19)10(4-18)23-14/h1-3,10-14,17-21H,4H2/t10-,11-,12+,13-,14-/m1/s1
4.3 InChlKey
CHRVKCMQIZYLNM-RKQHYHRCSA-N
4.4 Canonical SMILES
C1=C2C(=CC(=C1Br)Cl)NC=C2OC3C(C(C(C(O3)CO)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)CO)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
