3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 43 0 0 0 0 0 0 0999 V2000
0.4464 -4.2699 0.8479 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1989 1.6855 4.8536 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5921 3.1940 2.5570 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6209 1.7478 -3.8726 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9436 2.1020 -4.8835 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2944 -4.0156 -1.6732 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1607 -0.7909 -0.1410 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1733 -0.1527 1.1100 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0263 -0.9217 2.2812 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3611 -0.0377 -1.3733 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0458 -2.1675 -0.2359 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2328 -2.3060 2.1669 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3797 1.2317 1.2241 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2422 -2.9236 0.9159 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0139 -0.2834 3.5322 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1925 1.0932 3.6269 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3888 1.8492 2.4751 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7344 0.5052 -2.0449 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6481 0.1391 -1.8813 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5429 1.2247 -3.2244 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8395 0.8589 -3.0607 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0585 -2.8461 -1.5310 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7441 1.4017 -3.7323 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0510 2.1604 5.3504 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9017 1.5216 -3.2869 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3874 -2.9040 3.0636 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5368 1.8578 0.3491 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1653 -0.8614 4.4422 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7125 0.3368 -1.6050 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5127 -0.2777 -1.3701 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8475 0.9891 -3.4453 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3762 -2.2703 -2.4139 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5627 -4.6213 1.7472 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7087 3.5543 1.6613 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8804 2.6124 6.3312 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4679 2.9206 4.6823 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7576 1.3321 5.4647 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8957 2.1212 -5.0815 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6410 2.0072 -3.9324 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1527 0.4556 -3.2638 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9839 1.9921 -2.3011 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 33 1 0 0 0 0
2 16 1 0 0 0 0
2 24 1 0 0 0 0
3 17 1 0 0 0 0
3 34 1 0 0 0 0
4 20 1 0 0 0 0
4 25 1 0 0 0 0
5 23 1 0 0 0 0
5 38 1 0 0 0 0
6 22 2 0 0 0 0
7 8 2 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
8 9 1 0 0 0 0
8 13 1 0 0 0 0
9 12 2 0 0 0 0
9 15 1 0 0 0 0
10 18 2 0 0 0 0
10 19 1 0 0 0 0
11 14 2 0 0 0 0
11 22 1 0 0 0 0
12 14 1 0 0 0 0
12 26 1 0 0 0 0
13 17 2 0 0 0 0
13 27 1 0 0 0 0
15 16 2 0 0 0 0
15 28 1 0 0 0 0
16 17 1 0 0 0 0
18 20 1 0 0 0 0
18 29 1 0 0 0 0
19 21 2 0 0 0 0
19 30 1 0 0 0 0
20 23 2 0 0 0 0
21 23 1 0 0 0 0
21 31 1 0 0 0 0
22 32 1 0 0 0 0
24 35 1 0 0 0 0
24 36 1 0 0 0 0
24 37 1 0 0 0 0
25 39 1 0 0 0 0
25 40 1 0 0 0 0
25 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3,7-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)-6-methoxynaphthalene-2-carbaldehyde
4.2 InChl
InChI=1S/C19H16O6/c1-24-17-6-10(3-4-14(17)21)19-12-8-16(23)18(25-2)7-11(12)5-15(22)13(19)9-20/h3-9,21-23H,1-2H3
4.3 InChlKey
VEMAKQNXRTXQPD-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC2=CC(=C(C(=C2C=C1O)C3=CC(=C(C=C3)O)OC)C=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
