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
-2.5159 1.7338 0.2811 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5884 -1.1328 1.3925 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5257 -2.0933 -0.4724 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1657 -2.4079 -0.2363 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4438 0.5059 -0.3065 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6894 1.2648 -0.7847 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0191 -0.8170 0.2179 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5002 1.3132 0.6233 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3060 -1.0536 -0.6422 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4577 0.1844 -1.5514 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8946 2.6171 -0.1770 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2629 2.4868 -1.5868 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3294 3.3760 -0.7518 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4950 -2.0929 -0.4172 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5711 -2.2564 -1.2077 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7629 0.4588 0.8864 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1060 1.6634 1.9975 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5989 -1.4934 0.0720 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7663 3.6046 0.6100 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4506 0.1094 -0.4229 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6861 -0.7173 -0.1732 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7485 -1.4966 2.1488 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8019 -0.3629 0.6223 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9559 -1.9698 -0.6734 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6739 -1.4244 0.5515 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0898 0.2986 -1.2427 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1665 -0.8643 1.2998 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0112 0.0052 -2.5373 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5106 0.4503 -1.6955 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4587 2.3477 -1.0739 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1365 3.0771 -1.8881 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7449 2.1834 -2.5049 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0177 4.2025 -1.3850 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8982 3.8381 0.0644 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4309 -2.6459 -0.2965 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8381 -2.9974 -1.9548 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4532 0.9927 1.5505 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4940 -0.4608 1.4233 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6526 2.0851 2.6674 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5058 0.7822 2.5067 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9055 2.4045 1.9310 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3077 2.1417 -0.1089 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2327 4.0250 1.4679 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0629 4.4434 -0.0299 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6865 3.1356 0.9684 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8312 -0.4750 -1.1046 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8106 0.9876 -0.9639 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6059 -1.1509 3.1761 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6373 -1.0111 1.7349 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8688 -2.5840 2.1575 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9581 0.5510 1.1775 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4196 -2.6503 -1.3190 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6451 -1.6238 0.9802 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 42 1 0 0 0 0
2 18 1 0 0 0 0
2 22 1 0 0 0 0
3 18 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 26 1 0 0 0 0
6 10 1 0 0 0 0
6 12 1 0 0 0 0
7 9 1 0 0 0 0
7 14 1 0 0 0 0
7 27 1 0 0 0 0
8 11 1 0 0 0 0
8 16 1 0 0 0 0
8 17 1 0 0 0 0
9 10 1 0 0 0 0
9 15 1 0 0 0 0
9 18 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 13 1 0 0 0 0
11 19 1 0 0 0 0
11 30 1 0 0 0 0
12 13 1 0 0 0 0
12 31 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 15 2 0 0 0 0
14 35 1 0 0 0 0
15 36 1 0 0 0 0
16 20 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
20 21 1 0 0 0 0
20 46 1 0 0 0 0
20 47 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 (2aS,2bR,3S,4R,6aR,7aR)-3-[2-(furan-3-yl)ethyl]-6a-hydroxy-3,4-dimethyl-2a,2b,4,5,6,7-hexahydrocyclobuta[a]indene-7a-carboxylate
4.2 InChl
InChI=1S/C21H28O4/c1-14-4-10-21(23)13-20(18(22)24-3)9-6-16(20)17(21)19(14,2)8-5-15-7-11-25-12-15/h6-7,9,11-12,14,16-17,23H,4-5,8,10,13H2,1-3H3/t14-,16+,17-,19+,20+,21-/m1/s1
4.3 InChlKey
DIESKYKUAGQRNF-SJFAIZGISA-N
4.4 Canonical SMILES
C[C@@H]1CC[C@]2(C[C@]3(C=C[C@H]3[C@@H]2[C@@]1(C)CCC4=COC=C4)C(=O)OC)O
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
