3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 44 0 0 0 0 0 0 0999 V2000
-5.2173 2.4092 -0.4999 S 0 0 0 0 0 0 0 0 0 0 0 0
7.3031 0.5333 0.5009 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.0544 0.2427 0.0365 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5400 1.5987 0.7595 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4214 -1.0018 0.4397 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6432 -3.0057 -0.0810 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1437 -3.6503 -0.4704 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1789 1.1385 -0.5356 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0874 3.5895 0.2174 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1659 3.0395 -1.2768 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1563 1.5110 -1.1465 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6383 1.4189 0.1890 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8891 0.8147 1.8632 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5848 -0.8320 0.0971 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8167 -1.4276 -0.0335 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3757 -0.1153 0.1280 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8817 -0.7474 -0.2196 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1756 -1.7341 0.0699 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8273 -2.4789 -0.3148 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2937 0.9009 0.3944 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0915 -0.7157 0.3368 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6518 0.5989 0.4986 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2706 -0.2528 -0.3030 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5812 -2.0434 -0.4004 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1937 -0.8891 -1.1365 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6678 0.8538 0.4519 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5058 -0.4220 -1.2145 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9799 1.3210 0.3737 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8988 0.6831 -0.4595 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9118 -1.3374 1.7353 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9520 1.9248 0.5229 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3162 -2.8173 -0.5882 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9216 -1.7386 -1.7572 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9748 1.3651 1.1156 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2150 -0.9194 -1.8704 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2793 2.1824 0.9645 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9153 -3.6214 -0.2548 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4109 -2.2320 2.1185 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9822 -1.5450 1.6529 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7706 -0.5023 2.4286 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6473 3.2984 0.9751 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8569 1.5290 -0.7661 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 9 1 0 0 0 0
1 10 2 0 0 0 0
1 11 2 0 0 0 0
2 8 1 0 0 0 0
2 12 1 0 0 0 0
2 13 2 0 0 0 0
2 14 2 0 0 0 0
3 16 1 0 0 0 0
3 17 1 0 0 0 0
4 22 1 0 0 0 0
5 21 1 0 0 0 0
5 30 1 0 0 0 0
6 18 1 0 0 0 0
6 37 1 0 0 0 0
7 19 2 0 0 0 0
8 29 1 0 0 0 0
9 41 1 0 0 0 0
12 42 1 0 0 0 0
15 16 1 0 0 0 0
15 18 2 0 0 0 0
15 19 1 0 0 0 0
16 20 2 0 0 0 0
17 23 1 0 0 0 0
17 24 2 0 0 0 0
18 21 1 0 0 0 0
19 24 1 0 0 0 0
20 22 1 0 0 0 0
20 31 1 0 0 0 0
21 22 2 0 0 0 0
23 25 2 0 0 0 0
23 26 1 0 0 0 0
24 32 1 0 0 0 0
25 27 1 0 0 0 0
25 33 1 0 0 0 0
26 28 2 0 0 0 0
26 34 1 0 0 0 0
27 29 2 0 0 0 0
27 35 1 0 0 0 0
28 29 1 0 0 0 0
28 36 1 0 0 0 0
30 38 1 0 0 0 0
30 39 1 0 0 0 0
30 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[4-(5-hydroxy-6-methoxy-4-oxo-7-sulfooxychromen-2-yl)phenyl] hydrogen sulfate
4.2 InChl
InChI=1S/C16H12O12S2/c1-25-16-13(28-30(22,23)24)7-12-14(15(16)18)10(17)6-11(26-12)8-2-4-9(5-3-8)27-29(19,20)21/h2-7,18H,1H3,(H,19,20,21)(H,22,23,24)
4.3 InChlKey
KSFQKQXOBCTINQ-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C2C(=C1O)C(=O)C=C(O2)C3=CC=C(C=C3)OS(=O)(=O)O)OS(=O)(=O)O
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
