3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 59 0 1 0 0 0 0 0999 V2000
5.4982 -2.5832 1.4213 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9095 1.3488 0.5656 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5607 -1.5193 -0.5888 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3203 -2.8808 -1.1325 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4825 -0.2089 -0.2883 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8917 0.3851 0.1160 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1193 -0.5918 0.0787 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3877 0.8631 0.1250 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2710 -1.5188 0.5117 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1455 1.7365 -0.5928 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3911 -2.5303 0.3297 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3458 -0.5172 -1.8000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0451 2.7540 -0.2836 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6735 2.1955 -0.5669 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7267 -1.9396 0.7065 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7016 -0.8636 -1.3159 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2668 0.0032 0.9375 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0659 0.3783 -0.0172 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8286 2.8548 -1.3763 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2603 1.0927 0.5569 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7298 -0.0820 -0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1343 2.0167 1.1183 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1027 -0.3195 -0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5094 1.7650 1.1145 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0018 0.5874 0.5475 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4205 0.2758 0.5163 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9138 -1.8391 -0.6295 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8463 -0.8629 -0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7839 0.6346 1.1854 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5173 1.0667 1.2002 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3367 -2.0090 0.2157 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1806 -1.2805 1.5799 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2231 1.5971 -1.6767 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0955 2.1735 -0.2703 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4478 -2.9083 -0.6947 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1999 -3.3924 0.9794 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0354 -1.2866 -2.1424 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5075 0.3630 -2.4279 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3463 -0.8995 -2.0336 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2357 3.6679 -0.8591 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0966 3.0377 0.7753 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6155 -1.4668 -1.2402 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9707 0.0617 -1.8344 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0304 -1.4344 -1.9571 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6594 0.9324 0.5141 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9315 0.2082 1.9608 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1143 -0.6892 1.0121 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3110 0.2294 -1.0752 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1814 -0.5609 0.5324 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1573 2.4874 -1.6314 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1160 3.7983 -1.8302 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1008 -0.8399 -0.4623 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7572 2.9346 1.5606 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1829 2.4951 1.5564 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1239 0.9798 0.9471 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9038 -1.1024 -0.0628 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 2 0 0 0 0
2 18 1 0 0 0 0
2 20 1 0 0 0 0
3 23 1 0 0 0 0
3 27 1 0 0 0 0
4 27 2 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 12 1 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
6 29 1 0 0 0 0
7 15 1 0 0 0 0
7 16 1 0 0 0 0
7 17 1 0 0 0 0
8 14 1 0 0 0 0
8 18 1 0 0 0 0
8 30 1 0 0 0 0
9 11 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 13 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 15 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 14 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 19 2 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
21 23 1 0 0 0 0
21 52 1 0 0 0 0
22 24 2 0 0 0 0
22 53 1 0 0 0 0
23 25 2 0 0 0 0
24 25 1 0 0 0 0
24 54 1 0 0 0 0
25 26 1 0 0 0 0
26 28 2 0 0 0 0
26 55 1 0 0 0 0
27 28 1 0 0 0 0
28 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-[[(1R,4aS,8aR)-5,5,8a-trimethyl-2-methylidene-6-oxo-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]methoxy]chromen-2-one
4.2 InChl
InChI=1S/C24H28O4/c1-15-5-9-20-23(2,3)21(25)11-12-24(20,4)18(15)14-27-17-8-6-16-7-10-22(26)28-19(16)13-17/h6-8,10,13,18,20H,1,5,9,11-12,14H2,2-4H3/t18-,20-,24+/m1/s1
4.3 InChlKey
PJXNPYBRJFKRPB-FPGHNAPASA-N
4.4 Canonical SMILES
C[C@@]12CCC(=O)C([C@H]1CCC(=C)[C@H]2COC3=CC4=C(C=C3)C=CC(=O)O4)(C)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
