3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 59 0 1 0 0 0 0 0999 V2000
-1.9320 0.7229 0.9751 S 0 0 0 0 0 0 0 0 0 0 0 0
-6.8826 -3.4375 -0.2040 F 0 0 0 0 0 0 0 0 0 0 0 0
2.4852 -1.1935 -0.7189 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1184 0.7219 0.9744 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1529 -1.8798 2.3398 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4784 -4.0066 0.5155 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5047 -3.1579 -2.3687 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1053 -0.2778 0.8649 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7540 -1.6594 0.9857 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4012 -0.1177 -0.4913 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7771 -2.7684 0.5954 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1273 -2.4687 -0.7568 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6184 1.1782 -0.5739 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0672 -3.5047 -1.1165 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6023 1.4394 0.3453 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9150 2.1095 -1.5690 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8828 2.6321 0.2695 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1793 3.5633 -0.7257 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1954 3.3020 -1.6450 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2005 2.8899 1.2647 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4223 4.8468 -0.8275 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5626 2.3887 0.8315 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6148 3.1084 0.3093 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5035 0.9610 0.3381 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7391 2.2812 0.0236 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3796 -0.1780 0.1965 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0029 -1.2516 -0.6105 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6022 -0.2053 0.8676 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8486 -2.3525 -0.7461 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4479 -1.3061 0.7320 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0710 -2.3797 -0.0749 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4172 -0.1338 1.7052 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6696 -1.7159 0.3853 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1475 -0.1254 -1.2978 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0110 -2.8756 1.3730 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8764 -2.4574 -1.5602 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2588 -3.5081 -0.3776 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4950 -4.5091 -1.1896 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3635 0.7118 1.1168 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7434 0.5994 0.2396 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3609 -1.8265 2.9014 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1528 -3.9256 -0.1805 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7037 1.9207 -2.2923 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4391 4.0161 -2.4272 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2689 3.9535 1.5204 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0652 2.4165 2.2212 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8296 -3.8265 -2.5753 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6230 4.6646 -1.0864 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4881 5.4243 0.0994 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8329 5.4872 -1.6170 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5916 4.1780 0.1468 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6706 2.6457 -0.3916 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0597 -1.2495 -1.1518 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.9117 0.6209 1.5034 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.5566 -3.1879 -1.3757 H 1 0 0 0 0 0 0 0 0 0 0 0
-7.3993 -1.3283 1.2550 H 1 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 24 1 0 0 0 0
2 31 1 0 0 0 0
3 10 1 0 0 0 0
3 12 1 0 0 0 0
4 8 1 0 0 0 0
4 40 1 0 0 0 0
5 9 1 0 0 0 0
5 41 1 0 0 0 0
6 11 1 0 0 0 0
6 42 1 0 0 0 0
7 14 1 0 0 0 0
7 47 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 32 1 0 0 0 0
9 11 1 0 0 0 0
9 33 1 0 0 0 0
10 13 1 0 0 0 0
10 34 1 0 0 0 0
11 12 1 0 0 0 0
11 35 1 0 0 0 0
12 14 1 0 0 0 0
12 36 1 0 0 0 0
13 15 2 0 0 0 0
13 16 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 17 1 0 0 0 0
15 39 1 0 0 0 0
16 19 2 0 0 0 0
16 43 1 0 0 0 0
17 18 2 0 0 0 0
17 20 1 0 0 0 0
18 19 1 0 0 0 0
18 21 1 0 0 0 0
19 44 1 0 0 0 0
20 22 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
22 23 2 0 0 0 0
23 25 1 0 0 0 0
23 51 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
25 52 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
27 29 1 0 0 0 0
27 53 1 0 0 0 0
28 30 2 0 0 0 0
28 54 1 0 0 0 0
29 31 2 0 0 0 0
29 55 1 0 0 0 0
30 31 1 0 0 0 0
30 56 1 0 0 0 0
M ISO 4 53 2 54 2 55 2 56 2
4. 国际命名与标识
4.1 IUPAC Name
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-methyl-3-[[5-(2,3,5,6-tetradeuterio-4-fluorophenyl)thiophen-2-yl]methyl]phenyl]oxane-3,4,5-triol
4.2 InChl
InChI=1S/C24H25FO5S/c1-13-2-3-15(24-23(29)22(28)21(27)19(12-26)30-24)10-16(13)11-18-8-9-20(31-18)14-4-6-17(25)7-5-14/h2-10,19,21-24,26-29H,11-12H2,1H3/t19-,21-,22+,23-,24+/m1/s1/i4D,5D,6D,7D
4.3 InChlKey
XTNGUQKDFGDXSJ-OQRSEGJPSA-N
4.4 Canonical SMILES
CC1=C(C=C(C=C1)C2C(C(C(C(O2)CO)O)O)O)CC3=CC=C(S3)C4=CC=C(C=C4)F
4.5 lsomeric SMILES
[2H]C1=C(C(=C(C(=C1C2=CC=C(S2)CC3=C(C=CC(=C3)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C)[2H])[2H])F)[2H]
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
