3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 48 0 1 0 0 0 0 0999 V2000
4.1675 -1.1068 -2.2450 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.1149 -0.5911 0.1758 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7717 1.6959 0.5771 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2259 -0.1133 0.2686 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0697 -2.4729 -0.9313 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0415 0.6743 1.8134 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3464 -1.5610 -0.0181 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4269 0.6138 -0.1267 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9138 -0.1532 -0.2856 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3385 -1.5615 -0.1152 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0237 0.8846 0.3979 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8604 -1.5900 -0.5281 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5831 0.7333 -0.0894 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2195 -2.9404 -0.2237 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4398 1.7014 0.2610 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5055 1.4727 1.2556 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0431 1.9352 -1.0515 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2671 1.7118 -0.3801 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8627 1.4781 0.9340 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3143 1.9404 -1.3730 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7180 1.7173 -0.7240 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6544 -0.6191 -0.7222 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8381 -1.3058 1.3099 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5445 -2.5436 1.8205 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0140 0.0802 -1.3521 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4627 -1.8840 0.9260 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4017 1.8986 0.2318 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7616 -1.4122 -1.6072 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5565 0.9180 -1.1711 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1500 -2.9136 -0.4605 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2969 -3.1786 0.8429 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6759 -3.7503 -0.7998 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1490 -0.2687 1.2255 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8342 -3.3746 -0.6556 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5349 -0.1317 2.0098 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1945 1.2917 2.2806 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7694 2.1329 -1.8342 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5879 1.3082 1.7253 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6149 2.1287 -2.4002 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1690 2.6371 -0.3330 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8784 1.7237 -1.8068 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7814 0.7755 0.8089 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9969 -1.0680 1.9697 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5424 -0.4677 1.2813 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8610 -3.3989 1.8342 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9319 -2.3844 2.8307 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3760 -2.8122 1.1607 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 33 1 0 0 0 0
5 10 1 0 0 0 0
5 34 1 0 0 0 0
6 11 1 0 0 0 0
6 35 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 42 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 12 1 0 0 0 0
10 26 1 0 0 0 0
11 13 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
14 32 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 36 1 0 0 0 0
17 20 2 0 0 0 0
17 37 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 38 1 0 0 0 0
20 39 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
23 24 1 0 0 0 0
23 43 1 0 0 0 0
23 44 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
O-ethyl N-[[4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyphenyl]methyl]carbamothioate
4.2 InChl
InChI=1S/C16H23NO6S/c1-3-21-16(24)17-8-10-4-6-11(7-5-10)23-15-14(20)13(19)12(18)9(2)22-15/h4-7,9,12-15,18-20H,3,8H2,1-2H3,(H,17,24)
4.3 InChlKey
JOSHUAQJVMGTGS-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=S)NCC1=CC=C(C=C1)OC2C(C(C(C(O2)C)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
