3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 42 0 1 0 0 0 0 0999 V2000
-1.9629 -0.7693 -0.2899 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3088 0.8286 0.1099 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8966 2.1080 -0.3159 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6222 -0.6521 0.0048 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3315 2.6640 0.9402 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4294 -3.4702 -0.2953 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5387 -1.1799 0.8498 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5223 1.9079 -0.7968 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0456 1.1254 0.2769 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3220 -0.2219 -0.3903 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5877 1.5463 0.0908 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2702 -1.2562 0.0179 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6308 0.4074 0.4433 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4438 -2.5792 -0.7218 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6809 -0.0671 0.3672 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0014 0.4890 -0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2796 -0.1274 0.0838 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2161 0.7839 -0.4090 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1833 1.7393 -0.5669 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7311 -1.3769 0.5530 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5870 0.5069 -0.4561 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0996 -1.6677 0.5119 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0115 -0.7388 0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3106 1.0955 1.3405 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3349 -0.0984 -1.4801 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4150 1.8858 -0.9375 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3200 -1.4623 1.0958 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6595 0.2012 1.5222 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3328 -2.4394 -1.8023 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4193 -3.0287 -0.5131 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6797 2.1642 -1.2621 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6093 -0.8046 0.9651 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4515 2.3762 1.8613 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5566 -4.3033 -0.7803 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4890 2.5303 -0.8154 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9417 2.7373 -1.1938 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0385 -2.1159 0.9446 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2977 1.2294 -0.8431 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4536 -2.6299 0.8725 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0699 -0.9856 -0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 13 1 0 0 0 0
2 13 1 0 0 0 0
2 15 1 0 0 0 0
3 9 1 0 0 0 0
3 31 1 0 0 0 0
4 10 1 0 0 0 0
4 32 1 0 0 0 0
5 11 1 0 0 0 0
5 33 1 0 0 0 0
6 14 1 0 0 0 0
6 34 1 0 0 0 0
7 15 2 0 0 0 0
8 18 1 0 0 0 0
8 19 1 0 0 0 0
8 36 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 24 1 0 0 0 0
10 12 1 0 0 0 0
10 25 1 0 0 0 0
11 13 1 0 0 0 0
11 26 1 0 0 0 0
12 14 1 0 0 0 0
12 27 1 0 0 0 0
13 28 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
15 16 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 35 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
22 39 1 0 0 0 0
23 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 1H-indole-3-carboxylate
4.2 InChl
InChI=1S/C15H17NO7/c17-6-10-11(18)12(19)13(20)15(22-10)23-14(21)8-5-16-9-4-2-1-3-7(8)9/h1-5,10-13,15-20H,6H2/t10-,11-,12+,13-,15+/m1/s1
4.3 InChlKey
OQZPHKHJQADXAS-VVSAWPALSA-N
4.4 Canonical SMILES
C1=CC=C2C(=C1)C(=CN2)C(=O)OC3C(C(C(C(O3)CO)O)O)O
4.5 lsomeric SMILES
C1=CC=C2C(=C1)C(=CN2)C(=O)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
