3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 55 0 1 0 0 0 0 0999 V2000
0.3925 -1.4154 0.6018 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0228 -1.8601 -0.0378 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1602 1.8031 -0.8897 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2886 0.0850 1.5629 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1407 1.0532 -2.1515 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2600 -2.8192 -1.1129 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4401 -1.6760 -2.3024 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3263 3.4299 0.5228 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4826 2.1657 0.5782 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6794 -1.1073 2.6929 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9014 0.3045 2.5843 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0409 0.4877 -0.0582 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0279 -0.5467 -0.3468 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5312 -0.5144 -0.0145 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3408 0.8251 -0.2674 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8840 0.0983 1.3398 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0270 0.8132 -0.9530 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2119 -2.5144 0.0712 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4261 0.3793 -0.3260 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4443 -2.3070 -1.2541 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0544 3.0742 -0.3939 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3285 0.0401 0.6823 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9700 1.1884 1.1299 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8282 -3.3237 1.1718 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8851 0.6159 -1.6218 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9285 -3.7196 -1.1268 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9719 3.9933 -1.1420 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6896 -0.0622 0.3946 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2462 0.5137 -1.9094 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4303 1.0355 1.4302 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1484 0.1745 -0.9013 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8828 -0.2144 2.0467 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9295 -0.9232 -1.3726 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0589 0.0771 -0.7739 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1967 1.0718 0.7935 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4491 -0.5092 2.1418 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4816 1.1092 1.4622 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7647 0.2949 0.9008 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0527 -3.6561 1.8663 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3152 -4.2051 0.7448 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5822 -2.7275 1.6919 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2575 0.8841 -2.4588 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7706 -3.7617 -0.4316 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2650 -4.0771 -2.1041 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1126 -4.3609 -0.7837 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9594 3.5377 -1.2483 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0873 4.9251 -0.5812 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5479 4.2132 -2.1245 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4205 -0.3110 1.1597 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6051 0.6989 -2.9177 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2084 0.0981 -1.1249 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5791 0.9449 2.5091 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9679 1.9201 1.0769 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8249 0.1581 0.9115 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3731 -1.2731 3.6100 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 18 1 0 0 0 0
2 14 1 0 0 0 0
2 20 1 0 0 0 0
3 15 1 0 0 0 0
3 21 1 0 0 0 0
4 16 1 0 0 0 0
4 23 1 0 0 0 0
5 17 2 0 0 0 0
6 18 2 0 0 0 0
7 20 2 0 0 0 0
8 21 2 0 0 0 0
9 23 2 0 0 0 0
10 32 1 0 0 0 0
10 55 1 0 0 0 0
11 32 2 0 0 0 0
12 17 1 0 0 0 0
12 19 1 0 0 0 0
12 38 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 33 1 0 0 0 0
14 16 1 0 0 0 0
14 34 1 0 0 0 0
15 17 1 0 0 0 0
15 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
18 24 1 0 0 0 0
19 22 1 0 0 0 0
19 25 2 0 0 0 0
20 26 1 0 0 0 0
21 27 1 0 0 0 0
22 28 2 0 0 0 0
22 32 1 0 0 0 0
23 30 1 0 0 0 0
24 39 1 0 0 0 0
24 40 1 0 0 0 0
24 41 1 0 0 0 0
25 29 1 0 0 0 0
25 42 1 0 0 0 0
26 43 1 0 0 0 0
26 44 1 0 0 0 0
26 45 1 0 0 0 0
27 46 1 0 0 0 0
27 47 1 0 0 0 0
27 48 1 0 0 0 0
28 31 1 0 0 0 0
28 49 1 0 0 0 0
29 31 2 0 0 0 0
29 50 1 0 0 0 0
30 52 1 0 0 0 0
30 53 1 0 0 0 0
30 54 1 0 0 0 0
31 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[[(2R,3R,4R)-2,3,4,5-tetraacetyloxypentanoyl]amino]benzoic acid
4.2 InChl
InChI=1S/C20H23NO11/c1-10(22)29-9-16(30-11(2)23)17(31-12(3)24)18(32-13(4)25)19(26)21-15-8-6-5-7-14(15)20(27)28/h5-8,16-18H,9H2,1-4H3,(H,21,26)(H,27,28)/t16-,17-,18-/m1/s1
4.3 InChlKey
HFMIBYGGRVDODH-KZNAEPCWSA-N
4.4 Canonical SMILES
CC(=O)OC[C@H]([C@H]([C@H](C(=O)NC1=CC=CC=C1C(=O)O)OC(=O)C)OC(=O)C)OC(=O)C
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
