3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 47 0 1 0 0 0 0 0999 V2000
-0.6904 1.4430 -0.2428 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6270 2.8045 -0.1749 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0367 -1.2561 -0.3925 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4780 -0.6845 -0.0282 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7019 -1.4377 -0.0766 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4625 0.7167 -0.0988 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7166 -1.3611 0.0645 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8725 0.7781 0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1579 1.5382 0.0481 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8709 0.7857 0.1914 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6543 1.4433 -0.0864 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9050 -0.6145 0.0973 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9747 -0.7000 -0.1403 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6805 -2.8330 -0.0444 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7308 -2.7653 0.1090 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5409 -3.4937 0.0511 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9314 1.3362 1.3640 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0644 1.2009 -1.1500 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0304 1.5037 -0.4170 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9102 -3.6805 -0.0826 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2589 1.6946 0.0995 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6037 1.1508 1.4613 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3831 2.4308 -0.5725 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9602 2.6149 -0.0197 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8930 0.8793 1.2838 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8571 -1.1363 0.1732 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6723 -3.3061 0.1811 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5926 -4.5791 0.0842 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2674 0.3013 1.4893 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3058 1.5929 2.2262 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8185 1.9784 1.3899 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4061 0.1606 -1.1278 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9529 1.8418 -1.1510 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5344 1.3603 -2.0957 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8526 1.9057 -1.4148 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5821 -3.4323 0.7454 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4283 -3.5704 -1.0406 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6737 -4.7458 0.0230 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6989 3.0892 -0.2402 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8664 0.4636 1.8809 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5460 0.5936 1.4097 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7362 1.9758 2.1692 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7033 3.2798 0.0400 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0814 2.8189 -1.5509 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2388 1.7656 -0.7258 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 10 1 0 0 0 0
2 11 1 0 0 0 0
2 39 1 0 0 0 0
3 13 2 0 0 0 0
4 5 1 0 0 0 0
4 6 2 0 0 0 0
4 7 1 0 0 0 0
5 13 1 0 0 0 0
5 14 2 0 0 0 0
6 11 1 0 0 0 0
7 12 2 0 0 0 0
7 15 1 0 0 0 0
8 9 1 0 0 0 0
8 11 2 0 0 0 0
8 12 1 0 0 0 0
9 17 1 0 0 0 0
9 18 1 0 0 0 0
9 24 1 0 0 0 0
10 13 1 0 0 0 0
10 19 1 0 0 0 0
10 25 1 0 0 0 0
12 26 1 0 0 0 0
14 16 1 0 0 0 0
14 20 1 0 0 0 0
15 16 2 0 0 0 0
15 27 1 0 0 0 0
16 28 1 0 0 0 0
17 29 1 0 0 0 0
17 30 1 0 0 0 0
17 31 1 0 0 0 0
18 32 1 0 0 0 0
18 33 1 0 0 0 0
18 34 1 0 0 0 0
19 21 2 0 0 0 0
19 35 1 0 0 0 0
20 36 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
22 40 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
23 43 1 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
12-hydroxy-6-methyl-3-(2-methylprop-1-enyl)-11-propan-2-yl-2-oxatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-4-one
4.2 InChl
InChI=1S/C20H22O3/c1-10(2)8-15-19(22)16-12(5)6-7-13-9-14(11(3)4)18(21)20(23-15)17(13)16/h6-9,11,15,21H,1-5H3
4.3 InChlKey
WLCQIECMEDJZSS-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C2C(=O)C(OC3=C2C(=CC(=C3O)C(C)C)C=C1)C=C(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
