3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 56 0 1 0 0 0 0 0999 V2000
-0.1158 1.2346 -2.5850 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8143 1.0018 1.8296 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0856 -0.0836 0.2314 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0492 0.6823 1.2525 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7680 -0.4349 -0.2612 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8846 0.5928 -0.2858 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3248 0.0803 -0.3985 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7439 -0.3910 -1.4184 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6595 -1.0953 -0.7869 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9074 -1.5487 0.7505 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4977 -2.2289 0.3023 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1949 1.4249 -1.1796 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9642 -2.7008 0.4335 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5175 1.9934 -0.4998 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0553 0.4584 0.6053 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1127 -0.5664 -0.7607 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3074 2.3995 -0.9073 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3970 -1.6611 -2.2008 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3944 -3.4599 0.1084 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4851 -0.0957 0.6371 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8904 0.4261 0.6819 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8966 0.9181 2.7622 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4326 1.4824 -0.0884 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9134 -0.0275 1.4818 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7482 1.5991 0.2958 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1012 0.3623 0.6404 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4042 -0.0386 -2.3850 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4562 -1.2047 -1.5091 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6867 -1.1578 1.7518 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9292 -1.9449 0.7840 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7278 -1.8227 1.2928 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7421 1.9038 -0.8722 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2856 -3.1986 -0.4893 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0444 -3.4488 1.2322 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2800 2.7544 -0.3497 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2368 0.2444 -1.4886 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8137 -1.3451 -1.0878 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1225 3.4555 -1.0794 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0467 -2.5155 -2.4165 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6347 -1.9962 -2.3321 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6116 -0.9328 -2.9861 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2738 -4.1508 0.9509 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4537 -3.1935 0.0690 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1400 -4.0150 -0.7991 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4408 -0.9020 1.3733 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8481 0.7170 0.9957 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0357 2.1018 -2.9985 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5773 1.3871 3.6966 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1440 -0.1290 2.9612 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7690 1.4559 2.3791 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9314 2.0882 -0.8298 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9931 -0.8055 2.2273 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5584 2.2498 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 47 1 0 0 0 0
2 15 1 0 0 0 0
2 22 1 0 0 0 0
3 15 2 0 0 0 0
4 24 1 0 0 0 0
4 25 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 10 1 0 0 0 0
6 8 1 0 0 0 0
6 14 1 0 0 0 0
6 15 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
7 26 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 11 1 0 0 0 0
9 16 1 0 0 0 0
9 18 1 0 0 0 0
10 13 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 13 1 0 0 0 0
11 19 1 0 0 0 0
11 31 1 0 0 0 0
12 17 1 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 17 2 0 0 0 0
14 35 1 0 0 0 0
16 20 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 38 1 0 0 0 0
18 39 1 0 0 0 0
18 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 21 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
21 23 1 0 0 0 0
21 24 2 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
23 25 2 0 0 0 0
23 51 1 0 0 0 0
24 52 1 0 0 0 0
25 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (1aS,4S,4aR,5S,6R,8aS)-5-[2-(furan-3-yl)ethyl]-4-hydroxy-5,6-dimethyl-1,4,4a,6,7,8-hexahydrocyclopropa[j]naphthalene-1a-carboxylate
4.2 InChl
InChI=1S/C21H28O4/c1-14-4-9-20-13-21(20,18(23)24-3)10-6-16(22)17(20)19(14,2)8-5-15-7-11-25-12-15/h6-7,10-12,14,16-17,22H,4-5,8-9,13H2,1-3H3/t14-,16+,17-,19+,20+,21+/m1/s1
4.3 InChlKey
SMHNYOMQXSRPAD-OWHLRFHBSA-N
4.4 Canonical SMILES
CC1CCC23CC2(C=CC(C3C1(C)CCC4=COC=C4)O)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)O)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
