3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 45 0 1 0 0 0 0 0999 V2000
2.2785 -1.8298 -2.1443 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4852 3.8280 -0.7432 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2578 2.7879 1.1243 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5596 1.2604 -0.8238 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2937 -4.5458 0.4335 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7056 0.8112 1.9152 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0309 -0.4260 -0.9160 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2996 -1.9618 -0.8125 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1823 0.4190 -0.3862 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1205 -2.3338 0.3973 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2291 -0.0953 -0.1661 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0859 -0.1074 0.5568 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0149 -2.4573 -2.0792 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9426 -1.4874 1.0322 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3305 1.7480 -0.8138 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1121 0.7018 1.0610 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3252 0.4371 -0.8447 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3026 -0.3217 1.2084 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3610 2.5419 -0.3121 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0151 -3.6939 0.9354 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2494 2.0200 0.6247 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4951 0.7430 -0.1491 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4723 -0.0156 1.9039 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5685 0.5167 1.2253 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4017 1.4609 -2.2271 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1059 -0.1749 -1.9771 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6669 -2.4842 -0.7771 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4428 -2.2057 -2.9785 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1612 -3.5426 -2.0584 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5251 -1.7865 1.8979 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6322 2.1591 -1.5395 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8090 0.3018 1.7949 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2136 0.5923 -1.9123 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4821 -0.7205 1.7894 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6259 -3.9176 1.8262 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5158 -0.1942 2.9751 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7169 -2.1483 -2.9515 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7827 4.0156 -1.3892 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7726 2.2619 1.7601 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5735 0.5890 2.8529 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2436 0.5143 -2.7553 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6204 2.1971 -2.4448 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3429 1.8782 -2.6002 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 37 1 0 0 0 0
2 19 1 0 0 0 0
2 38 1 0 0 0 0
3 21 1 0 0 0 0
3 39 1 0 0 0 0
4 22 1 0 0 0 0
4 25 1 0 0 0 0
5 20 2 0 0 0 0
6 24 1 0 0 0 0
6 40 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 26 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
8 27 1 0 0 0 0
9 12 1 0 0 0 0
9 15 2 0 0 0 0
10 14 2 0 0 0 0
10 20 1 0 0 0 0
11 17 2 0 0 0 0
11 18 1 0 0 0 0
12 14 1 0 0 0 0
12 16 2 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
14 30 1 0 0 0 0
15 19 1 0 0 0 0
15 31 1 0 0 0 0
16 21 1 0 0 0 0
16 32 1 0 0 0 0
17 22 1 0 0 0 0
17 33 1 0 0 0 0
18 23 2 0 0 0 0
18 34 1 0 0 0 0
19 21 2 0 0 0 0
20 35 1 0 0 0 0
22 24 2 0 0 0 0
23 24 1 0 0 0 0
23 36 1 0 0 0 0
25 41 1 0 0 0 0
25 42 1 0 0 0 0
25 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6,7-dihydroxy-4-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-3,4-dihydronaphthalene-2-carbaldehyde
4.2 InChl
InChI=1S/C19H18O6/c1-25-18-6-10(2-3-15(18)22)19-13-7-17(24)16(23)5-11(13)4-12(8-20)14(19)9-21/h2-8,14,19,21-24H,9H2,1H3
4.3 InChlKey
PNRPRUVCFFHMMC-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)C2C(C(=CC3=CC(=C(C=C23)O)O)C=O)CO)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
