3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 46 0 1 0 0 0 0 0999 V2000
0.2137 0.0499 -1.6174 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7991 -1.5434 0.9090 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6558 -0.3153 1.0928 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1356 2.5524 1.3668 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2315 -2.0426 -0.9238 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4807 -0.6597 -1.5549 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0439 -1.7625 -0.2073 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5700 -0.5682 -0.6829 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3998 -2.5074 -0.0696 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7767 -0.1132 -0.2230 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4836 0.1714 -0.7905 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5772 1.0702 -0.5934 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4551 -0.8672 0.7217 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6137 1.0288 0.5418 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7282 -2.5283 0.7338 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0717 -0.3066 0.3865 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9610 -2.0707 1.2111 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8227 1.4541 -1.2453 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9803 1.4125 0.0843 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9486 0.4977 1.1185 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7145 2.2494 -0.5246 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2727 1.7732 0.6595 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5579 0.5947 -1.0326 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6542 2.4308 0.6393 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0158 -2.7797 -1.7077 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8524 -0.7882 -2.5797 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2671 -2.7452 -0.6993 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1408 -3.4249 0.4701 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9972 1.9979 -0.5614 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9826 0.9396 -1.5992 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2787 1.6832 1.3600 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3245 -3.4720 1.0858 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5174 -2.6481 1.9417 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3851 1.8444 -2.1608 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3829 0.1207 2.0414 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9637 3.2423 -0.8889 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0868 0.8312 -1.9905 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4468 -0.4768 -0.8387 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6311 0.7841 -1.1504 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6474 2.7024 0.2975 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2291 3.0175 1.4468 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4248 2.0655 2.1576 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 8 1 0 0 0 0
2 9 1 0 0 0 0
2 16 1 0 0 0 0
3 13 1 0 0 0 0
3 14 1 0 0 0 0
4 22 1 0 0 0 0
4 42 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 25 1 0 0 0 0
6 11 1 0 0 0 0
6 26 1 0 0 0 0
7 8 2 0 0 0 0
7 15 1 0 0 0 0
8 10 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 12 1 0 0 0 0
10 13 2 0 0 0 0
11 16 2 0 0 0 0
11 18 1 0 0 0 0
12 14 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 17 1 0 0 0 0
14 19 1 0 0 0 0
14 31 1 0 0 0 0
15 17 2 0 0 0 0
15 32 1 0 0 0 0
16 20 1 0 0 0 0
17 33 1 0 0 0 0
18 21 2 0 0 0 0
18 34 1 0 0 0 0
19 23 1 0 0 0 0
19 24 2 0 0 0 0
20 22 2 0 0 0 0
20 35 1 0 0 0 0
21 22 1 0 0 0 0
21 36 1 0 0 0 0
23 37 1 0 0 0 0
23 38 1 0 0 0 0
23 39 1 0 0 0 0
24 40 1 0 0 0 0
24 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,12R)-7-prop-1-en-2-yl-6,11,19-trioxapentacyclo[10.8.0.02,10.05,9.013,18]icosa-2(10),3,5(9),13(18),14,16-hexaen-16-ol
4.2 InChl
InChI=1S/C20H18O4/c1-10(2)17-8-14-16(23-17)6-5-12-15-9-22-18-7-11(21)3-4-13(18)20(15)24-19(12)14/h3-7,15,17,20-21H,1,8-9H2,2H3/t15-,17?,20-/m0/s1
4.3 InChlKey
MVIZRSMIUOYJNY-NUSPTKLCSA-N
4.4 Canonical SMILES
CC(=C)C1CC2=C(O1)C=CC3=C2OC4C3COC5=C4C=CC(=C5)O
4.5 lsomeric SMILES
CC(=C)C1CC2=C(O1)C=CC3=C2O[C@@H]4[C@H]3COC5=C4C=CC(=C5)O
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
