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
1.6923 -0.8197 0.3898 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2313 0.4904 0.5704 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9882 2.5282 -0.4150 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1704 0.3100 1.2510 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1168 2.6121 -0.7523 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5889 -3.4039 0.1488 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5458 -1.7762 -0.7852 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1873 1.3801 -0.6815 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8673 0.1250 -0.1332 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8065 1.5743 -0.0558 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9309 -1.0790 -0.2827 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9805 0.2899 -0.1565 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5189 -2.3494 0.3202 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3299 -0.1944 0.1290 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6746 0.2068 0.2287 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4297 -0.8113 -0.3575 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2616 -1.4044 -0.4904 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3433 1.3298 0.7552 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8255 -0.7623 -0.4438 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7392 1.3925 0.6759 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4670 0.3614 0.0852 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0946 1.3018 -1.7719 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8194 -0.0444 -0.6470 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9000 1.9031 0.9862 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7059 -1.2632 -1.3415 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7570 0.1052 -1.2179 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7014 -2.2478 1.3947 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4558 -2.6257 -0.1722 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5124 3.3023 -0.7617 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3356 0.3122 1.7489 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2351 2.6958 -0.3506 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4401 -2.0558 -0.7539 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7599 -3.1385 0.5825 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8081 -2.6353 -1.2484 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7885 2.1410 1.2180 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3930 -1.5644 -0.9036 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2604 2.2563 1.0802 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5507 0.4307 0.0342 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 12 1 0 0 0 0
2 12 1 0 0 0 0
2 14 1 0 0 0 0
3 8 1 0 0 0 0
3 29 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 13 1 0 0 0 0
6 33 1 0 0 0 0
7 16 1 0 0 0 0
7 17 1 0 0 0 0
7 34 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 22 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 26 1 0 0 0 0
13 27 1 0 0 0 0
13 28 1 0 0 0 0
14 15 1 0 0 0 0
14 17 2 0 0 0 0
15 16 1 0 0 0 0
15 18 2 0 0 0 0
16 19 2 0 0 0 0
17 32 1 0 0 0 0
18 20 1 0 0 0 0
18 35 1 0 0 0 0
19 21 1 0 0 0 0
19 36 1 0 0 0 0
20 21 2 0 0 0 0
20 37 1 0 0 0 0
21 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(1H-indol-3-yloxy)oxane-3,4,5-triol
4.2 InChl
InChI=1S/C14H17NO6/c16-6-10-11(17)12(18)13(19)14(21-10)20-9-5-15-8-4-2-1-3-7(8)9/h1-5,10-19H,6H2/t10-,11+,12+,13-,14-/m1/s1
4.3 InChlKey
XVARCVCWNFACQC-MBJXGIAVSA-N
4.4 Canonical SMILES
C1=CC=C2C(=C1)C(=CN2)OC3C(C(C(C(O3)CO)O)O)O
4.5 lsomeric SMILES
C1=CC=C2C(=C1)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
