3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 45 0 1 0 0 0 0 0999 V2000
7.2174 0.8886 0.5974 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.5341 0.4196 -1.1777 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5702 -0.1843 0.9050 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6751 -1.5351 0.6973 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7998 1.2879 0.2957 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7494 -2.1848 -1.2039 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6640 -0.9172 -1.1312 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7390 -0.0653 -0.0781 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5168 -0.7147 0.5625 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8385 0.4632 -0.3583 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3548 -1.5411 0.0088 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5634 1.2650 -0.6540 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1540 -0.6510 -0.3064 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8051 2.3639 -1.6851 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2207 0.0494 0.8886 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6097 -0.6515 1.7563 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3065 0.9845 0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5198 0.5218 0.8552 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9842 -0.4145 1.7396 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6809 1.2213 -0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9892 0.7760 0.8371 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1131 -0.0611 -0.2228 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9582 -1.3208 -2.3183 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2681 -0.3482 1.5662 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2985 0.0925 -1.2824 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0907 -2.3284 0.7231 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1993 1.7494 0.2612 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4235 -1.2537 -0.8633 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1747 1.9421 -2.6262 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5221 3.1082 -1.3274 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8660 2.8775 -1.9195 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3944 -0.9710 1.0292 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1214 1.9385 -0.3507 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8391 -1.5077 -1.8955 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1966 -1.3824 2.4458 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3283 1.5538 -0.6665 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6275 -0.9674 2.4191 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0858 1.9550 -0.7044 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1865 1.8219 0.5699 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4024 0.6392 1.8443 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2060 -0.7189 -0.6428 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3583 -2.2072 -2.0966 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6987 -1.5734 -3.0817 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3282 -0.5094 -2.6948 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 2 0 0 0 0
2 12 1 0 0 0 0
2 13 1 0 0 0 0
3 13 1 0 0 0 0
3 15 1 0 0 0 0
4 9 1 0 0 0 0
4 32 1 0 0 0 0
5 10 1 0 0 0 0
5 33 1 0 0 0 0
6 11 1 0 0 0 0
6 34 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
8 41 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
14 31 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
16 19 1 0 0 0 0
16 35 1 0 0 0 0
17 20 2 0 0 0 0
17 36 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
18 21 1 0 0 0 0
19 37 1 0 0 0 0
20 38 1 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
23 42 1 0 0 0 0
23 43 1 0 0 0 0
23 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
O-methyl N-[[4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]methyl]carbamothioate
4.2 InChl
InChI=1S/C15H21NO6S/c1-8-11(17)12(18)13(19)14(21-8)22-10-5-3-9(4-6-10)7-16-15(23)20-2/h3-6,8,11-14,17-19H,7H2,1-2H3,(H,16,23)/t8-,11-,12+,13+,14-/m0/s1
4.3 InChlKey
ZOIAMMQYAZSWRX-CNJBRALLSA-N
4.4 Canonical SMILES
CC1C(C(C(C(O1)OC2=CC=C(C=C2)CNC(=S)OC)O)O)O
4.5 lsomeric SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC=C(C=C2)CNC(=S)OC)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
