3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 49 0 1 0 0 0 0 0999 V2000
3.1508 0.7861 -0.0200 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8889 0.1932 0.1821 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3631 -3.0880 0.7913 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1880 -1.2330 -0.4630 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5727 -1.2394 1.8662 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8438 2.7580 -0.9147 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3229 -0.6299 -0.6900 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1810 2.7348 0.2999 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9406 -1.9732 0.0111 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9635 -0.8431 0.1535 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5546 -1.5124 0.4615 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4460 0.4361 -0.5188 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1729 -0.2259 -0.2702 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3729 1.6196 -0.2599 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2780 1.0820 -0.7417 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0667 1.4887 -0.2145 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1788 0.6568 -0.2311 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4165 1.0627 0.2665 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3241 -0.0298 0.0921 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6129 -1.0704 -0.5070 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5307 2.3563 0.7994 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6886 -0.2292 0.3897 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1972 -2.3019 -0.8244 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3795 3.1323 0.7837 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2867 -1.4553 0.0783 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5501 -2.4749 -0.5202 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9043 -2.3091 -1.0326 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1803 -0.6684 1.2138 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8071 -2.2979 0.3092 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3678 0.3005 -1.6062 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1303 -0.4300 -1.3491 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3809 1.4315 -0.6416 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4267 1.8452 0.8103 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6922 -3.7849 0.6924 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1545 0.5946 -1.7162 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9068 1.9700 -0.8773 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0136 -1.3873 -1.4072 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0776 -0.4219 2.0130 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5835 -1.1800 -1.1048 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4462 3.4994 -0.7332 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4620 2.7367 1.2029 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2763 0.5565 0.8561 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6241 -3.0967 -1.2902 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3969 4.1430 1.1804 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3376 -1.6121 0.3061 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0336 -3.4199 -0.7543 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 34 1 0 0 0 0
4 10 1 0 0 0 0
4 37 1 0 0 0 0
5 11 1 0 0 0 0
5 38 1 0 0 0 0
6 14 1 0 0 0 0
6 40 1 0 0 0 0
7 17 1 0 0 0 0
7 20 1 0 0 0 0
7 39 1 0 0 0 0
8 16 2 0 0 0 0
8 24 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 27 1 0 0 0 0
10 12 1 0 0 0 0
10 28 1 0 0 0 0
11 13 1 0 0 0 0
11 29 1 0 0 0 0
12 14 1 0 0 0 0
12 30 1 0 0 0 0
13 31 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 16 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
18 19 1 0 0 0 0
18 21 1 0 0 0 0
19 20 1 0 0 0 0
19 22 2 0 0 0 0
20 23 2 0 0 0 0
21 24 2 0 0 0 0
21 41 1 0 0 0 0
22 25 1 0 0 0 0
22 42 1 0 0 0 0
23 26 1 0 0 0 0
23 43 1 0 0 0 0
24 44 1 0 0 0 0
25 26 2 0 0 0 0
25 45 1 0 0 0 0
26 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(hydroxymethyl)-6-(9H-pyrido[3,4-b]indol-1-ylmethoxy)oxane-3,4,5-triol
4.2 InChl
InChI=1S/C18H20N2O6/c21-7-13-15(22)16(23)17(24)18(26-13)25-8-12-14-10(5-6-19-12)9-3-1-2-4-11(9)20-14/h1-6,13,15-18,20-24H,7-8H2
4.3 InChlKey
UBEWCGDGCYXTEA-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C2C(=C1)C3=C(N2)C(=NC=C3)COC4C(C(C(C(O4)CO)O)O)O
4.5 lsomeric SMILES
-
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
