3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 60 0 1 0 0 0 0 0999 V2000
0.7129 0.9252 0.5351 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8029 -1.7254 0.5939 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2454 3.2092 -0.9762 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4912 1.5701 -2.3621 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1162 2.2886 2.2055 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2551 -0.9892 -1.5403 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7762 -1.4958 -0.7552 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3131 -1.0846 -0.4347 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6029 0.9479 -0.2737 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4946 -0.1232 -0.9468 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4831 0.1684 0.4398 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4254 -2.2879 0.4345 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5354 -2.2125 0.1677 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5213 -3.4152 0.9606 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1399 -2.9051 1.3425 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8196 -2.3007 -2.0667 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3047 1.9222 0.6245 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0529 1.9051 -1.3274 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8099 -2.8697 0.1142 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8832 3.3032 0.2954 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2236 1.6405 1.5572 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6315 2.0841 1.2588 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5686 -1.1313 -0.3670 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6036 3.0918 0.7242 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8634 -0.6800 0.2276 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4043 -1.4303 1.4084 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4260 0.4014 -0.3426 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8992 1.1933 -1.4972 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1326 -0.7567 -1.3764 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5065 -0.1401 -0.5312 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6214 0.0950 -2.0151 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7878 -0.1266 1.4517 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5727 -1.5888 1.2683 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7138 -2.9744 -0.6037 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4239 -4.2084 0.2093 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9825 -3.8780 1.8419 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2069 -2.2271 2.2021 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4836 -3.7413 1.6828 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8482 -2.4586 -2.4071 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2984 -1.7716 -2.8732 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3432 -3.2798 -1.9594 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7491 -3.6842 -0.6149 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2671 -3.2802 1.0216 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4916 -2.1100 -0.2778 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7650 3.9400 0.1565 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2395 3.8193 1.0051 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5252 0.6209 1.7675 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6875 2.4298 2.1393 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5093 3.1775 -0.3606 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6201 2.7998 0.9974 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3864 4.0707 1.1609 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4049 -1.0782 1.6802 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7575 -1.2999 2.2819 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4800 -2.4986 1.1813 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3723 0.7537 0.0641 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3371 2.1975 -1.4681 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8166 1.3366 -1.4671 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1929 0.7356 -2.4465 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 22 1 0 0 0 0
2 13 1 0 0 0 0
2 23 1 0 0 0 0
3 18 1 0 0 0 0
3 20 1 0 0 0 0
4 18 2 0 0 0 0
5 22 2 0 0 0 0
6 23 2 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 12 1 0 0 0 0
7 16 1 0 0 0 0
8 11 1 0 0 0 0
8 13 1 0 0 0 0
8 29 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 17 1 0 0 0 0
9 18 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 32 1 0 0 0 0
12 14 1 0 0 0 0
12 19 1 0 0 0 0
12 33 1 0 0 0 0
13 15 1 0 0 0 0
13 34 1 0 0 0 0
14 15 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 20 1 0 0 0 0
17 21 2 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
21 47 1 0 0 0 0
21 48 1 0 0 0 0
22 24 1 0 0 0 0
23 25 1 0 0 0 0
24 49 1 0 0 0 0
24 50 1 0 0 0 0
24 51 1 0 0 0 0
25 26 1 0 0 0 0
25 27 2 0 0 0 0
26 52 1 0 0 0 0
26 53 1 0 0 0 0
26 54 1 0 0 0 0
27 28 1 0 0 0 0
27 55 1 0 0 0 0
28 56 1 0 0 0 0
28 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
[(2R,3R,3aR,4S,7S,7aR)-3-acetyloxy-7,7a-dimethyl-4'-methylidene-2'-oxospiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-4-yl] (Z)-2-methylbut-2-enoate
4.2 InChl
InChI=1S/C22H30O6/c1-7-12(2)19(24)28-16-9-8-13(3)21(6)11-22(14(4)10-26-20(22)25)18(17(16)21)27-15(5)23/h7,13,16-18H,4,8-11H2,1-3,5-6H3/b12-7-/t13-,16-,17+,18+,21+,22+/m0/s1
4.3 InChlKey
AVAGQVZSHJYDED-RRIKAWJQSA-N
4.4 Canonical SMILES
CC=C(C)C(=O)OC1CCC(C2(C1C(C3(C2)C(=C)COC3=O)OC(=O)C)C)C
4.5 lsomeric SMILES
C/C=C(/C)\C(=O)O[C@H]1CC[C@@H]([C@@]2([C@H]1[C@H]([C@@]3(C2)C(=C)COC3=O)OC(=O)C)C)C
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
