3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 45 0 1 0 0 0 0 0999 V2000
-2.0137 0.8571 0.8398 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1157 -0.9685 -0.3686 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4058 -1.3885 0.1067 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9663 1.0472 -1.3561 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5913 3.3740 -0.1293 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9432 1.4815 0.2256 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8758 2.6697 0.5121 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9567 -2.7350 0.9132 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1121 -0.8461 -0.1645 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1467 -1.2844 0.9420 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2181 0.6827 -0.1986 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8304 1.3342 -0.2352 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8024 -0.5578 0.8118 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9070 2.8523 -0.0975 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2519 -0.9475 -0.3210 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9238 0.2449 -0.0735 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9760 -2.1217 -0.5207 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3192 0.2437 -0.0294 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0705 -0.9160 -0.2256 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3748 -2.1069 -0.4737 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5354 -0.8247 -0.1617 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1015 0.3656 0.0822 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3715 -2.0537 -0.3692 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3227 1.5979 0.2913 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8019 -1.2312 -1.1436 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5930 -1.0235 1.9111 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7803 1.0311 0.6763 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3233 1.1133 -1.1837 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1968 -0.8045 1.6951 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3547 3.1343 0.8613 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4852 3.2986 -0.9122 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8530 -3.1998 1.0520 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3600 -3.0182 1.6894 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6957 -1.0600 0.9747 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4598 0.7732 -2.1397 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6629 4.3393 -0.0370 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3873 1.1769 0.0696 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4574 -3.0571 -0.7141 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8996 -3.0449 -0.6348 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1810 0.4698 0.1361 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4429 -1.8365 -0.2943 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1426 -2.8121 0.3871 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1975 -2.4794 -1.3632 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 11 1 0 0 0 0
4 35 1 0 0 0 0
5 14 1 0 0 0 0
5 36 1 0 0 0 0
6 18 1 0 0 0 0
6 24 1 0 0 0 0
7 24 2 0 0 0 0
8 10 1 0 0 0 0
8 32 1 0 0 0 0
8 33 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 25 1 0 0 0 0
10 13 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 14 1 0 0 0 0
12 28 1 0 0 0 0
13 29 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
16 18 1 0 0 0 0
16 37 1 0 0 0 0
17 20 2 0 0 0 0
17 38 1 0 0 0 0
18 19 2 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
20 39 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
22 24 1 0 0 0 0
22 40 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
23 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-methylchromen-2-one
4.2 InChl
InChI=1S/C16H19NO7/c1-7-4-12(19)23-10-5-8(2-3-9(7)10)22-16-13(17)15(21)14(20)11(6-18)24-16/h2-5,11,13-16,18,20-21H,6,17H2,1H3/t11-,13-,14-,15-,16+/m1/s1
4.3 InChlKey
XPBYRVZLJCNXMD-BTAUDXDXSA-N
4.4 Canonical SMILES
CC1=CC(=O)OC2=C1C=CC(=C2)OC3C(C(C(C(O3)CO)O)O)N
4.5 lsomeric SMILES
CC1=CC(=O)OC2=C1C=CC(=C2)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)N
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
