3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 48 0 0 0 0 0 0 0999 V2000
0.3573 -0.1242 -0.3341 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3191 -0.0926 -0.7563 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8447 0.9228 0.3525 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2751 4.6951 0.1515 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7168 2.2943 -0.7349 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4656 3.2909 0.3599 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6697 -0.2916 1.5411 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3798 2.2879 -0.0807 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2845 1.0861 -0.3106 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7275 -0.1518 -0.1282 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6623 1.0808 -0.5306 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8323 2.2646 0.1499 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4880 0.9344 0.1158 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3266 3.4933 -0.0694 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2742 -1.5162 -0.1948 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3713 2.2821 -0.5205 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7045 3.4860 -0.2904 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8166 -2.4945 0.6877 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2499 -1.8312 -1.1404 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3347 -3.7881 0.6246 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7681 -3.1248 -1.2036 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7969 -0.7190 0.4019 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3105 -4.1031 -0.3210 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4974 -1.9905 0.0442 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1136 0.7866 1.7351 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0132 -2.7570 -1.1502 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5004 -2.3567 0.8632 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3753 -3.5634 0.7384 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2546 4.4241 -0.2817 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0581 -2.2652 1.4324 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6152 -1.0846 -1.8414 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9787 -4.5499 1.3120 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5268 -3.3706 -1.9408 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2273 4.5790 0.2910 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7137 -5.1104 -0.3703 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0369 3.2116 -0.6911 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1992 0.7935 1.8720 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7325 -0.1623 2.1276 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6976 1.6223 2.3083 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9180 -2.7517 -1.1881 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3163 -3.8069 -1.1320 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3925 -2.3049 -2.0720 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7513 -1.7238 1.7132 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4259 -3.2575 0.7760 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2300 -4.1131 -0.1939 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1896 -4.2447 1.5743 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 10 1 0 0 0 0
2 11 1 0 0 0 0
2 22 1 0 0 0 0
3 13 1 0 0 0 0
3 25 1 0 0 0 0
4 14 1 0 0 0 0
4 34 1 0 0 0 0
5 16 1 0 0 0 0
5 36 1 0 0 0 0
6 12 2 0 0 0 0
7 22 2 0 0 0 0
8 9 2 0 0 0 0
8 12 1 0 0 0 0
8 14 1 0 0 0 0
9 11 1 0 0 0 0
10 13 2 0 0 0 0
10 15 1 0 0 0 0
11 16 2 0 0 0 0
12 13 1 0 0 0 0
14 17 2 0 0 0 0
15 18 2 0 0 0 0
15 19 1 0 0 0 0
16 17 1 0 0 0 0
17 29 1 0 0 0 0
18 20 1 0 0 0 0
18 30 1 0 0 0 0
19 21 2 0 0 0 0
19 31 1 0 0 0 0
20 23 2 0 0 0 0
20 32 1 0 0 0 0
21 23 1 0 0 0 0
21 33 1 0 0 0 0
22 24 1 0 0 0 0
23 35 1 0 0 0 0
24 26 1 0 0 0 0
24 27 2 3 0 0 0
25 37 1 0 0 0 0
25 38 1 0 0 0 0
25 39 1 0 0 0 0
26 40 1 0 0 0 0
26 41 1 0 0 0 0
26 42 1 0 0 0 0
27 28 1 0 0 0 0
27 43 1 0 0 0 0
28 44 1 0 0 0 0
28 45 1 0 0 0 0
28 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5,7-dihydroxy-3-methoxy-4-oxo-2-phenylchromen-8-yl) 2-methylbut-2-enoate
4.2 InChl
InChI=1S/C21H18O7/c1-4-11(2)21(25)28-18-14(23)10-13(22)15-16(24)20(26-3)17(27-19(15)18)12-8-6-5-7-9-12/h4-10,22-23H,1-3H3
4.3 InChlKey
RRKFFDGUNSJFHI-UHFFFAOYSA-N
4.4 Canonical SMILES
CC=C(C)C(=O)OC1=C(C=C(C2=C1OC(=C(C2=O)OC)C3=CC=CC=C3)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
