3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 46 0 1 0 0 0 0 0999 V2000
5.7540 1.7962 -0.9477 Br 0 0 0 0 0 0 0 0 0 0 0 0
-1.9882 -1.1506 -0.5976 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0609 -0.0445 -0.5939 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0298 2.3503 0.0481 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3434 -0.1704 0.5246 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0979 -3.6586 -0.4871 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2595 2.8813 -1.0645 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1704 2.2333 0.6539 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0530 -2.5842 0.8545 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9088 1.2232 -0.0756 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3520 1.1524 0.4328 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0970 -0.0479 -0.1555 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2717 -1.3273 0.0046 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2135 -0.1375 0.0416 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9273 -2.5262 -0.6731 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0514 -0.8485 -0.1001 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1480 2.9743 0.0904 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4526 -0.6010 -0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8370 -2.0754 0.4845 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0577 -1.7051 0.5183 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4316 3.9695 1.0595 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2667 0.4595 -0.5306 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4418 -1.8018 0.7011 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6527 0.3766 -0.3545 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2291 -0.7376 0.2521 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9157 1.5267 -1.1315 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3793 1.1151 1.5289 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3172 0.1373 -1.2138 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1295 -1.5741 1.0656 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0933 -0.3808 1.1081 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0273 -2.3588 -1.7507 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9127 -2.7367 -0.2465 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3817 2.3603 1.6398 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0238 2.4022 -0.9229 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1583 -0.3787 1.4563 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5322 -4.4082 -0.9287 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0621 -2.6457 0.6718 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1939 -3.4767 1.3075 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3191 4.7266 1.3023 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3011 4.4578 0.6107 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7478 3.4609 1.9748 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8148 1.3273 -1.0034 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8913 -2.6689 1.1732 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3070 -0.7977 0.3870 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
2 13 1 0 0 0 0
2 14 1 0 0 0 0
3 14 1 0 0 0 0
3 16 1 0 0 0 0
4 11 1 0 0 0 0
4 34 1 0 0 0 0
5 12 1 0 0 0 0
5 35 1 0 0 0 0
6 15 1 0 0 0 0
6 36 1 0 0 0 0
7 17 2 0 0 0 0
8 10 1 0 0 0 0
8 17 1 0 0 0 0
8 33 1 0 0 0 0
9 19 1 0 0 0 0
9 20 1 0 0 0 0
9 38 1 0 0 0 0
10 11 1 0 0 0 0
10 14 1 0 0 0 0
10 26 1 0 0 0 0
11 12 1 0 0 0 0
11 27 1 0 0 0 0
12 13 1 0 0 0 0
12 28 1 0 0 0 0
13 15 1 0 0 0 0
13 29 1 0 0 0 0
14 30 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
16 18 1 0 0 0 0
16 19 2 0 0 0 0
17 21 1 0 0 0 0
18 20 2 0 0 0 0
18 22 1 0 0 0 0
19 37 1 0 0 0 0
20 23 1 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
22 24 2 0 0 0 0
22 42 1 0 0 0 0
23 25 2 0 0 0 0
23 43 1 0 0 0 0
24 25 1 0 0 0 0
25 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(2S,3R,4R,5S,6R)-2-[(5-bromo-1H-indol-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
4.2 InChl
InChI=1S/C16H19BrN2O6/c1-7(21)19-13-15(23)14(22)12(6-20)25-16(13)24-11-5-18-10-3-2-8(17)4-9(10)11/h2-5,12-16,18,20,22-23H,6H2,1H3,(H,19,21)/t12-,13-,14-,15-,16-/m1/s1
4.3 InChlKey
NOTYWCXJODLOKJ-OXGONZEZSA-N
4.4 Canonical SMILES
CC(=O)NC1C(C(C(OC1OC2=CNC3=C2C=C(C=C3)Br)CO)O)O
4.5 lsomeric SMILES
CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC2=CNC3=C2C=C(C=C3)Br)CO)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
