3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 59 0 1 0 0 0 0 0999 V2000
5.2103 0.0665 0.0572 S 0 0 1 0 0 0 0 0 0 0 0 0
-0.3416 -1.3870 -0.5093 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9551 0.3047 -0.7931 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0970 -2.2486 1.2230 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5172 -1.1794 2.4629 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8610 -2.1950 -2.0505 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1044 -0.4729 1.3777 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5249 0.2152 -0.6487 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1326 2.0309 0.6799 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1166 0.9050 0.3444 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2785 -0.1657 0.3706 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4430 1.2422 0.9922 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9654 -0.1153 -0.4317 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3536 2.9899 -0.5430 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1521 1.3986 -0.3638 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0329 3.4577 -1.1770 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8583 2.2871 -1.5640 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6696 2.7997 1.9306 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4387 -0.6728 -0.4327 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2361 -1.2202 1.4730 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2143 4.2206 -0.2226 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7715 -2.0550 -0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1372 0.0028 -1.3541 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0564 -2.3661 -1.1447 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3607 -0.5531 0.1868 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7131 -3.7068 -0.5693 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1751 -1.6142 -0.4459 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4981 -1.4482 -0.5647 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5372 -0.5207 1.7348 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1566 0.4361 1.2926 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5956 1.1706 2.0768 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3248 1.7637 0.6082 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1378 0.2487 -1.4522 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8941 2.4323 -1.3193 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7477 1.9907 0.3448 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2439 4.0523 -2.0746 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5083 4.1179 -0.4883 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8011 2.6608 -1.9827 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3957 1.7046 -2.3699 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4443 3.4846 2.2907 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4465 2.1141 2.7565 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2363 3.3824 1.7383 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4505 4.7672 -1.1425 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6948 4.9169 0.4436 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1638 3.9448 0.2442 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8445 -2.1335 0.1940 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5345 -2.8620 -0.7085 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8812 1.0197 -1.6279 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9785 -0.4558 -1.8631 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4595 -4.4405 -0.8864 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2706 -4.0167 -0.9299 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7190 -3.6670 0.5227 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6691 -2.5001 -0.8083 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0960 -2.2143 -1.0464 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6020 -0.7413 2.2526 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1649 -1.4150 1.7021 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0659 0.2665 2.2780 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 2 0 0 0 0
1 28 1 0 0 0 0
1 29 1 0 0 0 0
2 13 1 0 0 0 0
2 24 1 0 0 0 0
3 15 1 0 0 0 0
3 25 1 0 0 0 0
4 20 1 0 0 0 0
4 22 1 0 0 0 0
5 20 2 0 0 0 0
6 24 2 0 0 0 0
7 25 2 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 14 1 0 0 0 0
9 18 1 0 0 0 0
10 13 1 0 0 0 0
10 15 1 0 0 0 0
10 30 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 19 1 0 0 0 0
11 20 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
14 16 1 0 0 0 0
14 21 1 0 0 0 0
14 34 1 0 0 0 0
15 17 1 0 0 0 0
15 35 1 0 0 0 0
16 17 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
17 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 22 1 0 0 0 0
19 23 2 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
22 46 1 0 0 0 0
22 47 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
24 26 1 0 0 0 0
25 27 1 0 0 0 0
26 50 1 0 0 0 0
26 51 1 0 0 0 0
26 52 1 0 0 0 0
27 28 2 0 0 0 0
27 53 1 0 0 0 0
28 54 1 0 0 0 0
29 55 1 0 0 0 0
29 56 1 0 0 0 0
29 57 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)-3-[(R)-methylsulfinyl]prop-2-enoate
4.2 InChl
InChI=1S/C21H28O7S/c1-12-6-7-15(28-16(23)8-9-29(5)25)17-18(27-14(3)22)21(11-20(12,17)4)13(2)10-26-19(21)24/h8-9,12,15,17-18H,2,6-7,10-11H2,1,3-5H3/b9-8-/t12-,15-,17+,18+,20+,21+,29+/m0/s1
4.3 InChlKey
NOBDIGGORMPBLK-VVLKNSNYSA-N
4.4 Canonical SMILES
CC1CCC(C2C1(CC3(C2OC(=O)C)C(=C)COC3=O)C)OC(=O)C=CS(=O)C
4.5 lsomeric SMILES
C[C@H]1CC[C@@H]([C@H]2[C@@]1(C[C@]3([C@@H]2OC(=O)C)C(=C)COC3=O)C)OC(=O)/C=C\[S@](=O)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
