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
-5.2465 2.4890 1.0376 Br 0 0 0 0 0 0 0 0 0 0 0 0
-6.6352 -0.2630 -0.2452 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.3047 -0.7627 0.4450 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2838 0.4047 0.4911 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3609 2.6855 -0.5594 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6681 0.6138 1.2688 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5007 2.5233 -0.9579 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3996 -3.2807 0.4127 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8177 -2.1250 -0.7398 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6559 1.4630 -0.7561 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4146 0.3068 -0.1037 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2490 1.5946 -0.1735 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5758 -0.9735 -0.1822 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5252 0.2465 -0.1954 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2427 -2.1480 0.5240 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7486 -0.3927 0.0800 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1217 -0.0900 0.1225 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7825 -1.2027 -0.4024 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5733 -1.6352 -0.4470 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8864 1.0132 0.5510 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1754 -1.2677 -0.5204 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2806 0.9623 0.4389 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9132 -0.1616 -0.0889 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5967 1.2995 -1.8394 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3894 0.1748 -0.5849 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2913 2.0039 0.8431 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3920 -1.2503 -1.2287 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3429 -0.0308 -1.2444 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3901 -1.9556 1.5915 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2099 -2.3860 0.0717 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8369 3.3937 -0.9714 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8233 0.5874 1.7489 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6053 2.5676 -0.5807 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3014 -2.2384 -0.6451 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5423 -3.0495 0.8095 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0024 -3.0329 -1.1436 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3857 1.8863 0.9612 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6539 -2.1503 -0.9339 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,5R,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-MBJXGIAVSA-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
