3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 33 0 0 0 0 0 0 0999 V2000
-3.2620 -1.3189 0.0150 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9107 -2.3608 0.3954 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7526 -2.0260 0.7231 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3100 -0.2428 -1.5514 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2474 0.0320 0.1923 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6739 1.3258 0.1824 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5228 0.3420 0.5364 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7129 1.4637 0.3560 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4170 -1.0858 0.3751 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9588 -0.9303 0.5460 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9932 0.5278 0.7197 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6341 -0.1059 0.0188 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5042 2.4436 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4440 1.0158 -0.1616 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8800 2.2881 -0.1712 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8145 0.1901 -0.5161 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3014 0.4144 -0.4159 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3929 -1.9729 -1.2438 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1601 2.4563 0.3472 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3470 -0.0940 1.5508 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2151 1.5675 0.9900 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0853 3.4477 -0.0113 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5171 0.9060 -0.2947 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5109 3.1610 -0.3116 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2374 -2.9725 0.0543 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2231 -2.7520 1.0918 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7094 -0.1966 0.3930 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7827 0.1254 -1.3543 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4998 1.4723 -0.2274 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6648 -3.0163 -1.0623 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1911 -1.5007 -1.8250 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4589 -1.9479 -1.8145 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 18 1 0 0 0 0
2 9 1 0 0 0 0
2 25 1 0 0 0 0
3 10 1 0 0 0 0
3 26 1 0 0 0 0
4 16 2 0 0 0 0
5 6 1 0 0 0 0
5 9 2 0 0 0 0
5 12 1 0 0 0 0
6 8 2 0 0 0 0
6 13 1 0 0 0 0
7 8 1 0 0 0 0
7 10 2 0 0 0 0
7 11 1 0 0 0 0
8 19 1 0 0 0 0
9 10 1 0 0 0 0
11 16 1 0 0 0 0
11 20 1 0 0 0 0
11 21 1 0 0 0 0
12 14 2 0 0 0 0
13 15 2 0 0 0 0
13 22 1 0 0 0 0
14 15 1 0 0 0 0
14 23 1 0 0 0 0
15 24 1 0 0 0 0
16 17 1 0 0 0 0
17 27 1 0 0 0 0
17 28 1 0 0 0 0
17 29 1 0 0 0 0
18 30 1 0 0 0 0
18 31 1 0 0 0 0
18 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(3,4-dihydroxy-5-methoxynaphthalen-2-yl)propan-2-one
4.2 InChl
InChI=1S/C14H14O4/c1-8(15)6-10-7-9-4-3-5-11(18-2)12(9)14(17)13(10)16/h3-5,7,16-17H,6H2,1-2H3
4.3 InChlKey
WGCOQMXYUCWIHL-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=O)CC1=C(C(=C2C(=C1)C=CC=C2OC)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
