3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 55 0 1 0 0 0 0 0999 V2000
1.2711 -1.0524 2.2073 S 0 0 0 0 0 0 0 0 0 0 0 0
0.0128 -3.5546 -1.0941 S 0 0 0 0 0 0 0 0 0 0 0 0
1.9851 -0.1586 -0.2080 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6898 1.2277 0.9065 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5263 2.0416 -1.6554 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6393 0.8684 2.9035 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8446 0.2353 -2.6748 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0723 2.1949 -0.0461 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4067 -2.5818 0.1559 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4405 -4.2419 -1.4769 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3890 -2.7232 -2.2132 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8610 -4.6023 -0.5996 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7305 -0.4457 1.1021 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6725 -1.7862 0.5452 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2899 1.3280 0.6383 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0276 0.9924 -0.8302 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5597 0.3582 1.5729 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5272 0.8285 -1.0863 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0900 0.2103 1.1669 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2445 0.3757 -2.5152 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3590 -1.0139 1.5379 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2817 -0.0177 2.2187 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6332 0.0163 1.5671 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0180 0.8512 0.4993 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3509 0.5415 0.2207 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6860 -0.7702 1.9257 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3776 1.8439 -0.2686 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0783 1.1776 -0.7916 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0926 2.4883 -1.2846 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4221 2.1588 -1.5403 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5302 3.2099 -0.8829 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0067 2.3664 0.8504 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5644 0.0736 -1.0980 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0778 -0.6097 1.5509 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0046 1.7755 -0.9172 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5523 1.1516 1.3339 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6921 -0.6043 -2.7099 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6166 1.0869 -3.2586 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8215 1.4360 1.8474 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4719 2.1455 -1.4537 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1582 0.2503 3.4799 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8234 0.9765 2.2146 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3887 -0.3134 3.2703 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4513 1.1203 -2.6071 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7999 -1.5315 2.6848 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6473 -0.8694 1.1352 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1133 0.9216 -0.9915 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6730 3.2607 -1.9207 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9598 2.6709 -2.3344 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5000 3.3851 -0.5597 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4973 2.9057 -1.9331 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0558 4.1622 -0.7492 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9569 -4.5946 -0.7146 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 21 1 0 0 0 0
2 9 1 0 0 0 0
2 10 1 0 0 0 0
2 11 2 0 0 0 0
2 12 2 0 0 0 0
3 18 1 0 0 0 0
3 19 1 0 0 0 0
4 15 1 0 0 0 0
4 39 1 0 0 0 0
5 16 1 0 0 0 0
5 40 1 0 0 0 0
6 17 1 0 0 0 0
6 41 1 0 0 0 0
7 20 1 0 0 0 0
7 44 1 0 0 0 0
8 27 1 0 0 0 0
8 31 1 0 0 0 0
9 14 1 0 0 0 0
10 53 1 0 0 0 0
13 25 1 0 0 0 0
13 26 1 0 0 0 0
13 46 1 0 0 0 0
14 21 2 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 32 1 0 0 0 0
16 18 1 0 0 0 0
16 33 1 0 0 0 0
17 19 1 0 0 0 0
17 34 1 0 0 0 0
18 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
21 22 1 0 0 0 0
22 23 1 0 0 0 0
22 42 1 0 0 0 0
22 43 1 0 0 0 0
23 24 1 0 0 0 0
23 26 2 0 0 0 0
24 25 2 0 0 0 0
24 27 1 0 0 0 0
25 28 1 0 0 0 0
26 45 1 0 0 0 0
27 29 2 0 0 0 0
28 30 2 0 0 0 0
28 47 1 0 0 0 0
29 30 1 0 0 0 0
29 48 1 0 0 0 0
30 49 1 0 0 0 0
31 50 1 0 0 0 0
31 51 1 0 0 0 0
31 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-2-(4-methoxy-1H-indol-3-yl)-N-sulfooxyethanimidothioate
4.2 InChl
InChI=1S/C17H22N2O10S2/c1-27-10-4-2-3-9-13(10)8(6-18-9)5-12(19-29-31(24,25)26)30-17-16(23)15(22)14(21)11(7-20)28-17/h2-4,6,11,14-18,20-23H,5,7H2,1H3,(H,24,25,26)/b19-12-/t11-,14-,15+,16-,17+/m1/s1
4.3 InChlKey
IIAGSABLXRZUSE-KYKLFQSUSA-N
4.4 Canonical SMILES
COC1=CC=CC2=C1C(=CN2)CC(=NOS(=O)(=O)O)SC3C(C(C(C(O3)CO)O)O)O
4.5 lsomeric SMILES
COC1=CC=CC2=C1C(=CN2)C/C(=N/OS(=O)(=O)O)/S[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)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
