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
-5.6431 2.3737 0.9734 Br 0 0 0 0 0 0 0 0 0 0 0 0
2.0100 -0.7559 0.4458 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0215 0.3933 0.4822 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0422 2.7147 -0.5300 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3551 0.6383 1.2919 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1865 2.5286 -0.9494 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1276 -3.2638 0.4110 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0913 -2.1505 -0.7733 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3496 1.4867 -0.7366 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1141 0.3347 -0.0835 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9376 1.6034 -0.1635 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2874 -0.9527 -0.1732 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2260 0.2489 -0.1960 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9598 -2.1241 0.5329 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0438 -0.4116 0.0606 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4200 -0.1218 0.0950 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0669 -1.2386 -0.4387 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8534 -1.6504 -0.4701 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1977 0.9724 0.5228 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4583 -1.3159 -0.5666 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5907 0.9090 0.4010 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2091 -0.2185 -0.1356 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2996 1.3272 -1.8209 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0934 0.2134 -0.5583 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9690 2.0088 0.8550 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1135 -1.2268 -1.2222 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0537 -0.0256 -1.2474 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0978 -1.9348 1.6022 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9322 -2.3516 0.0865 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5147 3.4199 -0.9427 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5073 0.6023 1.7659 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2881 2.5634 -0.5783 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0282 -2.2449 -0.6647 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2655 -3.0419 0.8026 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2649 -3.0584 -1.1820 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7123 1.8504 0.9406 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9405 -2.1933 -0.9843 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2922 -0.2633 -0.2282 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
2 12 1 0 0 0 0
2 13 1 0 0 0 0
3 13 1 0 0 0 0
3 15 1 0 0 0 0
4 9 1 0 0 0 0
4 30 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 14 1 0 0 0 0
7 34 1 0 0 0 0
8 17 1 0 0 0 0
8 18 1 0 0 0 0
8 35 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 23 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 27 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
15 16 1 0 0 0 0
15 18 2 0 0 0 0
16 17 2 0 0 0 0
16 19 1 0 0 0 0
17 20 1 0 0 0 0
18 33 1 0 0 0 0
19 21 2 0 0 0 0
19 36 1 0 0 0 0
20 22 2 0 0 0 0
20 37 1 0 0 0 0
21 22 1 0 0 0 0
22 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3R,4S,5R,6R)-2-[(5-bromo-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
4.2 InChl
InChI=1S/C14H16BrNO6/c15-6-1-2-8-7(3-6)9(4-16-8)21-14-13(20)12(19)11(18)10(5-17)22-14/h1-4,10-14,16-20H,5H2/t10-,11+,12+,13-,14-/m1/s1
4.3 InChlKey
LINMATFDVHBYOS-MBJXGIAVSA-N
4.4 Canonical SMILES
C1=CC2=C(C=C1Br)C(=CN2)OC3C(C(C(C(O3)CO)O)O)O
4.5 lsomeric SMILES
C1=CC2=C(C=C1Br)C(=CN2)O[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
