3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 39 0 1 0 0 0 0 0999 V2000
8.0169 -0.1850 0.7709 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.9936 -0.8995 0.8825 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9251 0.5731 -0.6409 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0790 1.6752 -0.1434 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1308 -1.0310 -1.0488 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2971 1.4155 1.9785 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2653 0.0697 0.6603 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9036 0.8848 -0.3064 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2404 -0.5811 -0.0305 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8070 1.3815 0.6372 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9590 -1.4263 -0.0335 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5979 0.4485 0.6072 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2256 -2.8705 0.3816 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4281 0.3614 -0.6354 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2853 1.3788 -1.0402 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9322 -0.8683 -0.2264 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1760 -0.0671 -0.6268 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6635 1.1639 -1.0359 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3103 -1.0833 -0.2220 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6493 -0.2971 -0.6212 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4323 -0.0431 0.6934 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5813 1.0054 -1.3481 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7688 -0.6632 0.9272 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5269 2.4057 0.3681 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5229 -1.4503 -1.0405 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9241 0.7420 1.4239 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6666 -2.9138 1.3835 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8932 -3.3796 -0.3192 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2855 -3.4315 0.4285 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7568 1.3158 -0.7412 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4689 -1.9026 -0.7835 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4058 0.5007 2.2887 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8901 2.3392 -1.3588 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2775 -1.6794 0.0750 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3274 1.9645 -1.3514 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6970 -2.0476 0.0971 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8482 -1.3547 -0.8487 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1027 0.2753 -1.4442 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 2 0 0 0 0
2 11 1 0 0 0 0
2 12 1 0 0 0 0
3 12 1 0 0 0 0
3 14 1 0 0 0 0
4 8 1 0 0 0 0
4 30 1 0 0 0 0
5 9 1 0 0 0 0
5 31 1 0 0 0 0
6 10 1 0 0 0 0
6 32 1 0 0 0 0
7 20 1 0 0 0 0
7 21 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 22 1 0 0 0 0
9 11 1 0 0 0 0
9 23 1 0 0 0 0
10 12 1 0 0 0 0
10 24 1 0 0 0 0
11 13 1 0 0 0 0
11 25 1 0 0 0 0
12 26 1 0 0 0 0
13 27 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
15 18 1 0 0 0 0
15 33 1 0 0 0 0
16 19 2 0 0 0 0
16 34 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
17 20 1 0 0 0 0
18 35 1 0 0 0 0
19 36 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3R,4R,5R,6S)-2-[4-(isothiocyanatomethyl)phenoxy]-6-methyloxane-3,4,5-triol
4.2 InChl
InChI=1S/C14H17NO5S/c1-8-11(16)12(17)13(18)14(19-8)20-10-4-2-9(3-5-10)6-15-7-21/h2-5,8,11-14,16-18H,6H2,1H3/t8-,11-,12+,13+,14-/m0/s1
4.3 InChlKey
QAZIHHJTZPNRCM-CNJBRALLSA-N
4.4 Canonical SMILES
CC1C(C(C(C(O1)OC2=CC=C(C=C2)CN=C=S)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)CN=C=S)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
