3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 61 0 1 0 0 0 0 0999 V2000
-0.1019 2.2334 -0.8629 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8169 -0.9991 2.0603 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1411 -0.6488 0.2001 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3417 4.0230 0.5292 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9831 -0.9843 1.4528 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7982 -0.5679 -0.4245 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9059 0.1883 0.2860 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3491 -0.1302 -0.1494 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7585 0.3012 -1.2094 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6305 -0.6944 -1.2558 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9600 -2.0681 -0.5072 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4450 -2.2632 -1.2981 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1979 1.3681 0.2594 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0223 -2.6659 -1.5468 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5244 1.3188 1.1338 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0892 -0.5225 0.8123 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0875 -0.3635 -0.8561 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3058 1.8757 1.1407 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3819 -0.0816 -2.6524 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3341 -3.0034 -2.3075 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4454 -1.0334 0.4621 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8543 -0.7200 0.8696 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1742 3.5444 -0.5844 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8842 -1.7130 2.6923 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2461 4.3337 -1.8564 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3908 0.5564 1.0752 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8385 -1.6287 1.1048 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7022 0.3451 1.4325 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1373 -0.6754 0.7816 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4032 1.2313 -1.6365 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4795 -0.1939 -1.8518 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7492 -2.5096 0.4750 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9855 -2.3546 -0.7690 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6652 -2.6865 -0.3126 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7374 1.4493 0.8290 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3356 -2.3537 -2.5502 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1192 -3.7586 -1.5186 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2755 1.7422 1.7971 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2270 0.7223 -0.7908 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7861 -0.6884 -1.6378 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1223 2.6944 1.8288 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6514 -0.2057 -2.9857 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6151 0.9850 -2.6858 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0256 -0.5395 -3.4104 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1969 -4.0865 -2.2076 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0867 -2.7440 -3.3410 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3959 -2.8041 -2.1422 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3825 -2.1228 0.4045 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8099 -0.7086 1.2901 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5394 -2.0374 3.6777 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1483 -2.5970 2.1039 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7526 -1.0600 2.8211 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4610 5.3803 -1.6229 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0490 3.9448 -2.4877 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7129 4.2825 -2.3779 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9029 1.5163 0.9840 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9003 -2.7069 1.0745 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5215 1.0000 1.6911 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 23 1 0 0 0 0
2 16 1 0 0 0 0
2 24 1 0 0 0 0
3 16 2 0 0 0 0
4 23 2 0 0 0 0
5 27 1 0 0 0 0
5 28 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
7 9 1 0 0 0 0
7 15 1 0 0 0 0
7 16 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
8 29 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 12 1 0 0 0 0
10 17 1 0 0 0 0
10 19 1 0 0 0 0
11 14 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 14 1 0 0 0 0
12 20 1 0 0 0 0
12 34 1 0 0 0 0
13 18 1 0 0 0 0
13 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 18 2 0 0 0 0
15 38 1 0 0 0 0
17 21 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 41 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
21 22 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
22 26 1 0 0 0 0
22 27 2 0 0 0 0
23 25 1 0 0 0 0
24 50 1 0 0 0 0
24 51 1 0 0 0 0
24 52 1 0 0 0 0
25 53 1 0 0 0 0
25 54 1 0 0 0 0
25 55 1 0 0 0 0
26 28 2 0 0 0 0
26 56 1 0 0 0 0
27 57 1 0 0 0 0
28 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (1aS,4S,4aR,5S,6R,8aS)-4-acetyloxy-5-[2-(furan-3-yl)ethyl]-5,6-dimethyl-1,4,4a,6,7,8-hexahydrocyclopropa[j]naphthalene-1a-carboxylate
4.2 InChl
InChI=1S/C23H30O5/c1-15-5-10-22-14-23(22,20(25)26-4)11-7-18(28-16(2)24)19(22)21(15,3)9-6-17-8-12-27-13-17/h7-8,11-13,15,18-19H,5-6,9-10,14H2,1-4H3/t15-,18+,19-,21+,22+,23+/m1/s1
4.3 InChlKey
KVAOLDXEOWNRQY-WMJZEDCSSA-N
4.4 Canonical SMILES
CC1CCC23CC2(C=CC(C3C1(C)CCC4=COC=C4)OC(=O)C)C(=O)OC
4.5 lsomeric SMILES
C[C@@H]1CC[C@@]23C[C@@]2(C=C[C@@H]([C@@H]3[C@@]1(C)CCC4=COC=C4)OC(=O)C)C(=O)OC
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
