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
-0.5392 0.7351 0.0624 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8117 -2.6426 0.6584 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2028 2.8260 -0.3866 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3635 -2.2406 -0.0088 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9203 -3.0849 0.3840 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9266 2.4237 -0.6501 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6561 0.5523 -1.7469 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7012 1.2576 0.7301 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4147 -0.8054 0.0368 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8799 0.4772 -0.0606 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3215 -0.3287 0.2832 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0668 -1.6111 0.4062 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5082 -1.9370 0.2835 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7311 0.0866 0.3965 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7192 1.5676 -0.2911 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7906 -1.0080 -0.0963 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0936 1.3694 -0.4244 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6280 0.0840 -0.3273 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5411 0.1256 -0.7389 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2565 0.4404 1.6396 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8755 0.5178 -0.6310 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5907 0.8326 1.7475 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4001 0.8714 0.6122 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2996 -3.1947 -0.5494 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4989 3.3243 0.7487 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3672 -0.6389 -2.0776 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6991 -0.0733 -0.4308 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1378 -0.1373 -1.7144 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6376 0.4159 2.5333 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9933 1.1072 2.7186 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6892 -2.9194 0.1467 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8771 -2.4784 -1.1372 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4834 -3.5998 -1.1581 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9656 -4.0248 -0.2945 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8408 2.0980 -0.7147 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4212 3.2169 0.5965 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7214 4.3916 0.8405 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8036 2.8321 1.6790 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1026 1.2662 -0.1558 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6678 -1.4520 -2.2972 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0371 -0.9308 -1.2627 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9673 -0.4431 -2.9704 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 11 1 0 0 0 0
2 12 1 0 0 0 0
2 24 1 0 0 0 0
3 15 1 0 0 0 0
3 25 1 0 0 0 0
4 16 1 0 0 0 0
4 31 1 0 0 0 0
5 13 2 0 0 0 0
6 17 1 0 0 0 0
6 35 1 0 0 0 0
7 21 1 0 0 0 0
7 26 1 0 0 0 0
8 23 1 0 0 0 0
8 39 1 0 0 0 0
9 10 2 0 0 0 0
9 13 1 0 0 0 0
9 16 1 0 0 0 0
10 15 1 0 0 0 0
11 12 2 0 0 0 0
11 14 1 0 0 0 0
12 13 1 0 0 0 0
14 19 2 0 0 0 0
14 20 1 0 0 0 0
15 17 2 0 0 0 0
16 18 2 0 0 0 0
17 18 1 0 0 0 0
18 27 1 0 0 0 0
19 21 1 0 0 0 0
19 28 1 0 0 0 0
20 22 2 0 0 0 0
20 29 1 0 0 0 0
21 23 2 0 0 0 0
22 23 1 0 0 0 0
22 30 1 0 0 0 0
24 32 1 0 0 0 0
24 33 1 0 0 0 0
24 34 1 0 0 0 0
25 36 1 0 0 0 0
25 37 1 0 0 0 0
25 38 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
4. 国际命名与标识
4.1 IUPAC Name
5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,8-dimethoxychromen-4-one
4.2 InChl
InChI=1S/C18H16O8/c1-23-12-6-8(4-5-9(12)19)15-18(25-3)14(22)13-10(20)7-11(21)16(24-2)17(13)26-15/h4-7,19-21H,1-3H3
4.3 InChlKey
XZGZRRSEIISPEP-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)OC)OC)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
