3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 56 0 1 0 0 0 0 0999 V2000
2.8182 -0.3130 0.9989 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5633 -0.9624 -2.5953 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5295 1.1794 -2.4410 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1010 0.9754 -0.0379 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8042 -0.6351 0.1289 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8830 -3.6187 -0.1254 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0312 -0.3502 3.4572 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5617 -3.0292 0.1164 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3670 4.3538 0.1115 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0342 -1.2528 -0.1297 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4526 -1.0023 -0.1930 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8116 -0.1791 -1.4293 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2871 0.2245 -1.4059 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6841 0.8262 -0.0567 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2260 -0.0803 1.0916 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0610 -0.2399 -0.0857 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1735 -0.8217 -0.0315 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0355 -2.1967 -0.0385 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4099 -2.4986 -0.1027 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3839 -0.1267 0.0223 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4913 0.5421 2.4588 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1863 1.1330 -0.0904 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2833 1.3123 0.0187 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9831 1.9205 -0.0383 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4913 -1.0026 0.0707 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1295 -3.0343 0.0091 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3567 -2.3923 0.0637 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4029 2.1700 0.0684 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8690 3.3190 -0.0427 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4675 -1.9122 0.1574 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2621 3.5595 0.0627 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9988 4.1324 0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9583 -1.9763 -0.2179 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2307 0.7335 -1.5557 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9247 -0.6387 -1.6357 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2391 1.8255 0.0319 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7434 -1.0486 1.0539 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9525 1.4877 2.5801 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5569 0.7184 2.6270 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1547 1.6208 -0.0767 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0401 -4.1124 0.0043 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6197 -1.1975 -2.5924 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2501 0.7753 -3.2803 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3317 1.5216 0.7320 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4107 1.7665 0.1125 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1093 3.7945 -0.0859 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1425 -1.9758 -0.7038 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0637 -1.9771 1.0748 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0835 -0.5031 3.3010 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8767 5.2122 0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0870 5.2852 0.0995 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 15 1 0 0 0 0
2 12 1 0 0 0 0
2 42 1 0 0 0 0
3 13 1 0 0 0 0
3 43 1 0 0 0 0
4 14 1 0 0 0 0
4 44 1 0 0 0 0
5 25 1 0 0 0 0
5 30 1 0 0 0 0
6 19 2 0 0 0 0
7 21 1 0 0 0 0
7 49 1 0 0 0 0
8 27 1 0 0 0 0
8 30 1 0 0 0 0
9 31 1 0 0 0 0
9 51 1 0 0 0 0
10 11 1 0 0 0 0
10 16 1 0 0 0 0
10 19 1 0 0 0 0
11 12 1 0 0 0 0
11 33 1 0 0 0 0
12 13 1 0 0 0 0
12 34 1 0 0 0 0
13 14 1 0 0 0 0
13 35 1 0 0 0 0
14 15 1 0 0 0 0
14 36 1 0 0 0 0
15 21 1 0 0 0 0
15 37 1 0 0 0 0
16 17 2 0 0 0 0
16 22 1 0 0 0 0
17 18 1 0 0 0 0
17 20 1 0 0 0 0
18 19 1 0 0 0 0
18 26 2 0 0 0 0
20 23 2 0 0 0 0
20 25 1 0 0 0 0
21 38 1 0 0 0 0
21 39 1 0 0 0 0
22 24 2 0 0 0 0
22 40 1 0 0 0 0
23 24 1 0 0 0 0
23 28 1 0 0 0 0
24 29 1 0 0 0 0
25 27 2 0 0 0 0
26 27 1 0 0 0 0
26 41 1 0 0 0 0
28 31 2 0 0 0 0
28 45 1 0 0 0 0
29 32 2 0 0 0 0
29 46 1 0 0 0 0
30 47 1 0 0 0 0
30 48 1 0 0 0 0
31 32 1 0 0 0 0
32 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
16-hydroxy-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,5-dioxa-10-azapentacyclo[9.7.1.02,6.08,19.013,18]nonadeca-1(18),2(6),7,11(19),12,14,16-heptaen-9-one
4.2 InChl
InChI=1S/C22H19NO9/c24-6-14-17(26)18(27)19(28)22(32-14)23-12-3-8-1-2-9(25)4-10(8)16-15(12)11(21(23)29)5-13-20(16)31-7-30-13/h1-5,14,17-19,22,24-28H,6-7H2/t14-,17-,18+,19-,22-/m1/s1
4.3 InChlKey
LJQXKFYPXDAXBL-MAEOEUOPSA-N
4.4 Canonical SMILES
C1OC2=C(O1)C3=C4C=C(C=CC4=CC5=C3C(=C2)C(=O)N5C6C(C(C(C(O6)CO)O)O)O)O
4.5 lsomeric SMILES
C1OC2=C(O1)C3=C4C=C(C=CC4=CC5=C3C(=C2)C(=O)N5[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)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
