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
-0.7029 -2.0996 0.1481 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0226 -0.4417 -0.2298 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6732 2.2633 -0.2328 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2237 3.3372 0.8696 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2319 3.2918 -1.4319 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1146 -1.9811 -0.1393 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1091 -1.0012 0.0324 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4074 0.2907 -0.1069 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6477 -0.5647 -0.1646 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5070 -1.2229 0.0936 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8453 0.5041 -0.1438 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8130 -2.7968 0.9591 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3412 -2.6532 -1.5007 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4655 1.3768 -0.1944 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3788 -0.1109 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8445 1.1770 -0.1437 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0782 -2.5059 0.2416 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7690 -0.3063 0.0553 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0256 2.7467 -0.3451 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4615 -2.6830 0.2947 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3062 -1.5839 0.2013 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5115 0.2785 0.8831 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7058 4.6852 0.8539 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2486 1.5080 -0.1870 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8930 -2.8780 0.7959 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6445 -2.3471 1.9450 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4012 -3.8119 1.0110 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4030 -2.6987 -1.7657 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8117 -2.1151 -2.2961 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9423 -3.6744 -1.5025 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4475 -3.3896 0.3167 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4604 0.5309 -0.0140 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8766 -3.6801 0.4086 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3829 -1.7196 0.2423 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5961 0.1365 0.9237 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3291 1.3530 0.7772 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0963 -0.0878 1.8295 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1756 3.0908 -0.3210 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0110 5.3362 0.3445 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6839 4.7300 0.3659 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8127 5.0205 1.8888 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 7 1 0 0 0 0
2 9 1 0 0 0 0
2 22 1 0 0 0 0
3 16 1 0 0 0 0
3 38 1 0 0 0 0
4 19 1 0 0 0 0
4 23 1 0 0 0 0
5 19 2 0 0 0 0
6 9 1 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
7 8 2 0 0 0 0
7 10 1 0 0 0 0
8 11 1 0 0 0 0
8 14 1 0 0 0 0
9 11 2 0 0 0 0
10 15 1 0 0 0 0
10 17 2 0 0 0 0
11 24 1 0 0 0 0
12 25 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
14 16 2 0 0 0 0
14 19 1 0 0 0 0
15 16 1 0 0 0 0
15 18 2 0 0 0 0
17 20 1 0 0 0 0
17 31 1 0 0 0 0
18 21 1 0 0 0 0
18 32 1 0 0 0 0
20 21 2 0 0 0 0
20 33 1 0 0 0 0
21 34 1 0 0 0 0
22 35 1 0 0 0 0
22 36 1 0 0 0 0
22 37 1 0 0 0 0
23 39 1 0 0 0 0
23 40 1 0 0 0 0
23 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 6-hydroxy-3-methoxy-2,2-dimethylbenzo[h]chromene-5-carboxylate
4.2 InChl
InChI=1S/C18H18O5/c1-18(2)13(21-3)9-12-14(17(20)22-4)15(19)10-7-5-6-8-11(10)16(12)23-18/h5-9,19H,1-4H3
4.3 InChlKey
OCQKAHAAVZGZPO-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(C(=CC2=C(O1)C3=CC=CC=C3C(=C2C(=O)OC)O)OC)C
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
