3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 32 0 0 0 0 0 0 0999 V2000
1.6698 2.1833 -0.0733 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3262 -0.2130 0.3030 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4090 -2.2102 0.2213 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8137 2.8876 0.0522 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1417 0.2834 -1.2463 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1538 0.6041 0.0535 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5808 -0.7250 0.0987 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7202 -1.4649 -0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1456 -0.1383 -0.0624 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2121 0.8979 -0.0274 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3592 -1.7615 0.0631 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0188 -1.0492 0.1840 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1338 1.7058 0.0902 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9800 0.0802 0.2214 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6997 -2.5931 -0.0537 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5644 1.3482 0.1777 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5709 0.1662 -0.1469 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3893 0.3465 1.1237 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9281 -0.3481 -0.9613 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0344 -2.7986 0.0983 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3535 -2.5618 0.8240 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3088 -2.5461 -0.9625 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1998 -3.5680 -0.0520 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2745 2.1688 0.2066 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7591 0.2126 2.0073 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8086 1.3556 1.1408 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1881 -0.3991 1.1455 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6325 2.2186 -0.1842 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8810 0.5892 -1.5264 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4650 -1.1546 -1.5403 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9828 -0.6007 -0.8164 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 28 1 0 0 0 0
2 14 1 0 0 0 0
2 19 1 0 0 0 0
3 12 2 0 0 0 0
4 13 2 0 0 0 0
5 17 2 0 0 0 0
6 7 2 0 0 0 0
6 10 1 0 0 0 0
6 13 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
8 9 1 0 0 0 0
8 11 2 0 0 0 0
8 15 1 0 0 0 0
9 10 2 0 0 0 0
9 17 1 0 0 0 0
11 20 1 0 0 0 0
12 14 1 0 0 0 0
13 16 1 0 0 0 0
14 16 2 0 0 0 0
15 21 1 0 0 0 0
15 22 1 0 0 0 0
15 23 1 0 0 0 0
16 24 1 0 0 0 0
17 18 1 0 0 0 0
18 25 1 0 0 0 0
18 26 1 0 0 0 0
18 27 1 0 0 0 0
19 29 1 0 0 0 0
19 30 1 0 0 0 0
19 31 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-acetyl-5-hydroxy-2-methoxy-7-methylnaphthalene-1,4-dione
4.2 InChl
InChI=1S/C14H12O5/c1-6-4-8-12(14(18)11(6)7(2)15)9(16)5-10(19-3)13(8)17/h4-5,18H,1-3H3
4.3 InChlKey
SSHJHOVVYKCJJI-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC2=C(C(=O)C=C(C2=O)OC)C(=C1C(=O)C)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
