3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
64 67 0 1 0 0 0 0 0999 V2000
-1.7634 -1.8198 1.5602 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.0512 1.0919 -0.1344 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8271 1.4654 2.0966 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8371 3.9461 0.5714 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8409 4.7616 -0.0988 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8879 2.3320 -2.4635 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9625 -1.4941 2.9604 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2771 -3.1380 1.1964 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0399 -0.7890 0.3227 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3195 -1.6857 -2.3700 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7671 -0.6179 0.8252 N 0 0 2 0 0 0 0 0 0 0 0 0
-6.9997 -1.0407 -1.2021 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1807 0.8001 0.9546 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0608 1.6879 0.9139 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3284 3.1657 0.8450 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3772 3.4215 -0.2389 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5422 2.4344 -0.1020 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5522 2.5728 -1.2365 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2044 -0.9145 -0.5178 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1246 -1.6316 -0.3659 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3161 -1.5881 0.7406 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2577 -0.7037 1.2672 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5979 -2.2907 -0.4311 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4809 -0.5220 0.6220 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8212 -2.1089 -1.0761 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3670 -0.9375 0.0156 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7626 -1.2245 -0.5497 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2306 0.1542 0.1092 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8529 -2.1771 -0.3899 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5931 0.0191 -0.2028 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0872 -1.2414 -0.6151 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2038 -2.3296 -0.7035 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4765 1.1073 -0.1140 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4498 -1.3763 -0.9272 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8272 0.9552 -0.4279 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3130 -0.2841 -0.8339 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7084 0.9384 1.9062 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7201 1.4767 0.0683 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6939 3.5106 1.8200 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9014 3.3400 -1.2230 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0782 2.5996 0.8420 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9963 3.5725 -1.2590 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3480 1.8287 -1.1357 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0640 -0.0171 -1.1275 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8968 -1.5439 -1.0852 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2676 1.6764 2.8633 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1842 3.6753 -0.2957 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2908 4.8360 0.7601 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0125 -2.5644 0.1958 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4757 -1.8675 -1.3790 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5503 2.4182 -3.1701 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0582 -0.1432 2.1760 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8804 -2.9846 -0.8591 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2056 0.1714 1.0409 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0163 -2.6683 -1.9871 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8338 1.1167 0.4276 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2211 -3.0584 -0.4487 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6815 -0.3910 -0.8312 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5633 -3.3090 -1.0126 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1188 2.0854 0.2010 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8514 -2.3358 -1.2465 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4999 1.8050 -0.3554 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3647 -0.4018 -1.0782 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0955 -2.2074 -2.1038 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 2 0 0 0 0
1 8 2 0 0 0 0
1 11 1 0 0 0 0
1 21 1 0 0 0 0
2 13 1 0 0 0 0
2 17 1 0 0 0 0
3 14 1 0 0 0 0
3 46 1 0 0 0 0
4 15 1 0 0 0 0
4 47 1 0 0 0 0
5 16 1 0 0 0 0
5 48 1 0 0 0 0
6 18 1 0 0 0 0
6 51 1 0 0 0 0
9 20 1 0 0 0 0
9 26 1 0 0 0 0
10 12 1 0 0 0 0
10 64 1 0 0 0 0
11 13 1 0 0 0 0
11 19 1 0 0 0 0
12 27 1 0 0 0 0
12 58 1 0 0 0 0
13 14 1 0 0 0 0
13 37 1 0 0 0 0
14 15 1 0 0 0 0
14 38 1 0 0 0 0
15 16 1 0 0 0 0
15 39 1 0 0 0 0
16 17 1 0 0 0 0
16 40 1 0 0 0 0
17 18 1 0 0 0 0
17 41 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
19 20 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
22 24 1 0 0 0 0
22 52 1 0 0 0 0
23 25 2 0 0 0 0
23 53 1 0 0 0 0
24 27 2 0 0 0 0
24 54 1 0 0 0 0
25 27 1 0 0 0 0
25 55 1 0 0 0 0
26 28 2 0 0 0 0
26 29 1 0 0 0 0
28 30 1 0 0 0 0
28 56 1 0 0 0 0
29 32 2 0 0 0 0
29 57 1 0 0 0 0
30 31 1 0 0 0 0
30 33 2 0 0 0 0
31 32 1 0 0 0 0
31 34 2 0 0 0 0
32 59 1 0 0 0 0
33 35 1 0 0 0 0
33 60 1 0 0 0 0
34 36 1 0 0 0 0
34 61 1 0 0 0 0
35 36 2 0 0 0 0
35 62 1 0 0 0 0
36 63 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-(hydroxyamino)-N-(2-naphthalen-2-yloxyethyl)-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzenesulfonamide
4.2 InChl
InChI=1S/C24H28N2O9S/c27-14-20-21(28)22(29)23(30)24(35-20)26(36(32,33)19-9-6-17(25-31)7-10-19)11-12-34-18-8-5-15-3-1-2-4-16(15)13-18/h1-10,13,20-25,27-31H,11-12,14H2/t20-,21-,22+,23-,24-/m1/s1
4.3 InChlKey
KVPUAIYIBNDBLI-GNADVCDUSA-N
4.4 Canonical SMILES
C1=CC=C2C=C(C=CC2=C1)OCCN(C3C(C(C(C(O3)CO)O)O)O)S(=O)(=O)C4=CC=C(C=C4)NO
4.5 lsomeric SMILES
C1=CC=C2C=C(C=CC2=C1)OCCN([C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)S(=O)(=O)C4=CC=C(C=C4)NO
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
