3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 50 0 1 0 0 0 0 0999 V2000
-2.8910 0.0193 -0.6101 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5848 1.5780 0.5969 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8886 2.6194 0.3766 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7348 0.9832 1.2127 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1806 -0.3310 0.5857 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4082 1.3584 -0.4611 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9301 1.8666 0.9083 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0227 -1.2264 0.2755 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2593 -0.6669 0.1869 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8663 2.1981 -1.6189 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9331 1.2940 -0.5337 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4495 0.7100 0.3589 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2065 -2.5979 0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3696 -1.4937 -0.1026 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7193 1.2739 0.2299 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8158 0.4602 -0.0437 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6446 -0.9151 -0.2066 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1141 -3.4161 -0.2081 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1666 -2.8697 -0.2912 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1852 1.0424 -0.1737 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5617 -3.2241 0.1382 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1571 0.4990 0.8896 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7784 0.8384 -1.5797 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5407 0.8999 2.2883 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8899 -0.8190 1.2657 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7017 1.6960 1.6694 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6952 2.9359 0.9000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7719 2.1959 -1.6404 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2100 3.2357 -1.5572 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1882 1.7838 -2.5814 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3335 0.6275 0.2388 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3835 2.2838 -0.4082 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2610 0.8801 -1.4941 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4995 -1.5514 -0.4267 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2405 -4.4841 -0.3657 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0043 -3.5272 -0.5139 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1491 2.1276 -0.0184 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9497 -3.1850 1.1612 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2598 -2.7188 -0.5367 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5386 -4.2777 -0.1620 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3449 -0.5730 0.7663 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7581 0.6563 1.8979 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1219 1.0140 0.8263 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9507 -0.2197 -1.8043 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7391 1.3571 -1.6696 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1071 1.2397 -2.3470 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0214 3.0194 0.5626 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 6 1 0 0 0 0
2 4 1 0 0 0 0
2 12 1 0 0 0 0
3 15 1 0 0 0 0
3 47 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 24 1 0 0 0 0
5 8 1 0 0 0 0
5 25 1 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 9 1 0 0 0 0
8 13 2 0 0 0 0
9 12 2 0 0 0 0
9 14 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 15 1 0 0 0 0
13 18 1 0 0 0 0
13 21 1 0 0 0 0
14 17 2 0 0 0 0
14 19 1 0 0 0 0
15 16 2 0 0 0 0
16 17 1 0 0 0 0
16 20 1 0 0 0 0
17 34 1 0 0 0 0
18 19 2 0 0 0 0
18 35 1 0 0 0 0
19 36 1 0 0 0 0
20 22 1 0 0 0 0
20 23 1 0 0 0 0
20 37 1 0 0 0 0
21 38 1 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
22 43 1 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
23 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
8,12,12-trimethyl-3-propan-2-yl-11,15-dioxatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),2,4,6,8-pentaen-2-ol
4.2 InChl
InChI=1S/C20H24O3/c1-10(2)13-8-12-7-6-11(3)15-16(12)19(17(13)21)22-14-9-20(4,5)23-18(14)15/h6-8,10,14,18,21H,9H2,1-5H3
4.3 InChlKey
WIXCPTLCMKUWBG-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C2C3C(CC(O3)(C)C)OC4=C2C(=CC(=C4O)C(C)C)C=C1
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
