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
1.4696 -0.9788 2.2770 S 0 0 0 0 0 0 0 0 0 0 0 0
0.3634 -3.8818 -0.7385 S 0 0 0 0 0 0 0 0 0 0 0 0
1.8697 -0.1814 -0.2423 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3984 1.8001 0.4721 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9478 2.2401 -2.0343 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5711 1.3075 2.6492 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5107 -0.1453 -2.6283 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2185 3.5853 -0.4047 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6971 -2.7694 0.4083 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8462 -4.3863 -1.1905 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3083 -5.0020 -0.1063 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2356 -3.2049 -1.8734 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3252 2.3363 0.1908 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4574 -2.1080 0.8311 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9836 1.6790 0.3131 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6699 1.1973 -1.1038 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4734 0.6901 1.3661 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1958 0.8022 -1.2250 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0165 0.3035 1.0922 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8822 0.2048 -2.5931 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1917 -1.2246 1.7418 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2008 -0.3206 2.4286 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8799 0.5917 1.4493 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0674 0.3072 0.7468 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3315 1.4269 -0.0451 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4367 1.8318 1.1019 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9557 -0.7853 0.6942 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4438 1.5087 -0.8903 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0725 -0.7174 -0.1467 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3109 0.4129 -0.9259 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4598 3.4804 -1.6145 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5657 2.6798 0.4787 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3163 0.3465 -1.3534 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1260 -0.1929 1.3657 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5467 1.6749 -1.0747 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3683 1.1717 1.2420 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4556 -0.7124 -2.7615 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0885 0.9050 -3.4081 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5645 2.0970 1.3833 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8796 2.4928 -1.9178 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2282 0.6738 3.3024 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7339 0.2713 3.2244 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9416 -0.9664 2.9153 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0063 0.6679 -2.4975 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5829 2.4138 1.4196 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7846 -1.6749 1.2936 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6329 2.3874 -1.4979 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7608 -1.5573 -0.1915 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1844 0.4443 -1.5721 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9370 2.7920 -2.3190 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4195 4.4720 -2.0735 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4368 3.1572 -1.3992 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4620 -4.6020 -0.4514 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 13 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
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 1 0 0 0 0
24 27 2 0 0 0 0
25 28 2 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 30 1 0 0 0 0
28 47 1 0 0 0 0
29 30 2 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-(1-methoxyindol-3-yl)-N-sulfooxyethanimidothioate
4.2 InChl
InChI=1S/C17H22N2O10S2/c1-27-19-7-9(10-4-2-3-5-11(10)19)6-13(18-29-31(24,25)26)30-17-16(23)15(22)14(21)12(8-20)28-17/h2-5,7,12,14-17,20-23H,6,8H2,1H3,(H,24,25,26)/b18-13-/t12-,14-,15+,16-,17+/m1/s1
4.3 InChlKey
PKKMITFKYRCCOL-JMZFCNQTSA-N
4.4 Canonical SMILES
CON1C=C(C2=CC=CC=C21)CC(=NOS(=O)(=O)O)SC3C(C(C(C(O3)CO)O)O)O
4.5 lsomeric SMILES
CON1C=C(C2=CC=CC=C21)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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 白花菜子 |
Semen Cleomis |
- |
| 板蓝根 |
Root of Dyers Woad. |
Radix Isatidis seu Baphicacanthi |
| 孢子甘蓝 |
Brussels Sprout |
Brassica oleracea var. gemmifera |
| 赤芍 |
Red Peony root |
Radix Paeoniae Rubra |
| 楮实子 |
Broussonetiae Fructus |
- |
| 大青叶 |
Isatis leaf |
Folium Isatidis |
| 净化花椰菜 |
Cauliflory Brassica |
Brassica oleracea var. botrytis subvar. cauliflora |
| 聚散花椰菜 |
Cymose Brassica |
Brassica oleracea var. botrytis subvar. cymosa |
| 蓼大青叶 |
Indigoplant Leaf |
Folium Polygoni Tinctorii |
| 苤蓝 |
Kohl-rabi |
Brassica oleracea var. gongylodes |
7. 相关靶点
8. 相关疾病
