3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 51 0 1 0 0 0 0 0999 V2000
1.1039 -0.9190 2.2742 S 0 0 0 0 0 0 0 0 0 0 0 0
0.2529 -3.8063 -0.8324 S 0 0 0 0 0 0 0 0 0 0 0 0
1.6134 -0.0816 -0.2122 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0408 1.9907 0.7088 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7127 2.4182 -1.8667 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1158 1.4214 2.7806 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3820 -0.0565 -2.6665 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4882 -2.7020 0.3462 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7731 -4.2647 -1.2022 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2964 -3.1291 -1.9923 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4239 -4.9528 -0.2553 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5625 -0.0683 0.1825 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7070 -2.0771 0.7087 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6405 1.8313 0.4736 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4161 1.3573 -0.9628 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1040 0.8164 1.4880 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9626 0.9220 -1.1662 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6754 0.3918 1.1330 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7391 0.3318 -2.5550 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5171 -1.2008 1.6447 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5869 -0.3343 2.2820 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6928 0.0194 1.3172 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7165 1.1481 0.4826 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9145 1.0738 -0.2312 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8176 -0.7167 1.1307 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8528 2.2360 0.2466 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2934 2.0369 -1.1732 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2186 3.2069 -0.6928 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4207 3.1070 -1.3906 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1856 2.8180 0.6267 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0991 0.5280 -1.1862 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7810 -0.0478 1.5135 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2809 1.7746 -1.0430 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9915 1.2369 1.2590 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9681 1.0467 -3.3508 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3467 -0.5668 -2.7017 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1498 2.2816 1.6304 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6294 2.6957 -1.6983 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7576 0.7707 3.4082 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0036 -0.8975 3.1268 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1547 0.5840 2.6960 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1644 0.7401 -2.5544 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1695 -1.6382 1.5728 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4584 -0.3820 -0.1644 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9182 2.3390 0.7873 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2289 1.9600 -1.7169 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5571 4.0492 -0.8774 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6852 3.8726 -2.1154 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3499 -4.4745 -0.4306 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 20 1 0 0 0 0
2 8 1 0 0 0 0
2 9 1 0 0 0 0
2 10 2 0 0 0 0
2 11 2 0 0 0 0
3 17 1 0 0 0 0
3 18 1 0 0 0 0
4 14 1 0 0 0 0
4 37 1 0 0 0 0
5 15 1 0 0 0 0
5 38 1 0 0 0 0
6 16 1 0 0 0 0
6 39 1 0 0 0 0
7 19 1 0 0 0 0
7 42 1 0 0 0 0
8 13 1 0 0 0 0
9 49 1 0 0 0 0
12 24 1 0 0 0 0
12 25 1 0 0 0 0
12 44 1 0 0 0 0
13 20 2 3 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 30 1 0 0 0 0
15 17 1 0 0 0 0
15 31 1 0 0 0 0
16 18 1 0 0 0 0
16 32 1 0 0 0 0
17 19 1 0 0 0 0
17 33 1 0 0 0 0
18 34 1 0 0 0 0
19 35 1 0 0 0 0
19 36 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
22 23 1 0 0 0 0
22 25 2 0 0 0 0
23 24 1 0 0 0 0
23 26 2 0 0 0 0
24 27 2 0 0 0 0
25 43 1 0 0 0 0
26 28 1 0 0 0 0
26 45 1 0 0 0 0
27 29 1 0 0 0 0
27 46 1 0 0 0 0
28 29 2 0 0 0 0
28 47 1 0 0 0 0
29 48 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] 2-(1H-indol-3-yl)-N-sulfooxyethanimidothioate
4.2 InChl
InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1
4.3 InChlKey
DNDNWOWHUWNBCK-JZYAIQKZSA-N
4.4 Canonical SMILES
C1=CC=C2C(=C1)C(=CN2)CC(=NOS(=O)(=O)O)SC3C(C(C(C(O3)CO)O)O)O
4.5 lsomeric SMILES
C1=CC=C2C(=C1)C(=CN2)CC(=NOS(=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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 大青叶 |
Isatis leaf |
Folium Isatidis |
7. 相关靶点
8. 相关疾病
