3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
73 77 0 1 0 0 0 0 0999 V2000
-2.1991 -2.7258 -1.9205 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5188 -2.0966 0.0806 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2723 2.9040 0.9420 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2464 -3.8328 -2.3497 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8622 -4.7540 0.4379 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9542 3.9225 -0.2481 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9487 4.6007 0.5514 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2681 -1.9542 -0.7686 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8012 -0.4470 -0.5199 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3997 -1.3618 0.6020 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9239 -1.2682 -1.4855 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4558 -0.9805 -0.5687 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9240 -0.5183 1.8165 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8729 0.3097 -1.3336 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2146 -2.6691 0.4667 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6603 -1.8499 -0.8854 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1909 1.6930 -0.7661 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3948 -2.4137 1.0567 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3722 1.7878 0.7417 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9669 0.5637 1.4409 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8589 -2.9527 -1.7622 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6068 -0.2979 0.7916 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8689 -1.0606 -1.3726 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5691 -1.3885 2.9188 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4591 2.3136 -1.2512 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6005 -0.2312 -0.2985 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5635 -3.7517 1.0863 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5497 0.8730 0.7697 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8121 0.9235 0.3024 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0198 3.1459 -0.1709 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1904 -1.1112 0.8115 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9673 -3.5927 2.5279 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0843 2.1849 -2.4243 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5353 2.1785 0.3913 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9579 3.3531 0.1529 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7546 4.6069 0.2606 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0324 5.8977 -0.0239 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1409 0.2962 -0.0589 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5480 -0.6253 -2.2930 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5523 -2.0170 -1.9881 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3791 -0.2001 -1.3406 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0640 -0.0135 2.2790 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5197 0.4613 -2.3628 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7854 -0.2886 -1.4359 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9449 -2.4897 -0.0424 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3747 2.3751 -1.0455 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6971 -3.0395 1.8929 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4252 2.0643 1.2203 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4460 0.9249 2.3618 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7857 0.1324 0.8516 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6355 0.0806 1.1250 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9382 -0.9979 1.5657 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5720 -0.4069 -2.2041 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5838 -1.7663 -1.8178 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4018 -1.9825 2.5286 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8460 -2.0648 3.3822 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9582 -0.7634 3.7308 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2076 -2.6524 -0.6537 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4620 0.1977 -0.8327 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1165 1.7597 1.2328 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4165 -1.5477 1.4507 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7787 -1.9307 0.3848 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8578 -0.5284 1.4566 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0503 -3.7207 2.6087 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7141 -2.6027 2.9162 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4558 -4.3480 3.1302 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6716 1.5657 -3.2134 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0195 2.6937 -2.6329 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5860 2.1086 0.6593 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9192 3.4560 -0.1416 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9496 5.7747 0.0643 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3439 6.6512 0.7051 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2773 6.2334 -1.0347 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 21 1 0 0 0 0
2 10 1 0 0 0 0
2 58 1 0 0 0 0
3 19 1 0 0 0 0
3 30 1 0 0 0 0
4 21 2 0 0 0 0
5 27 2 0 0 0 0
6 30 2 0 0 0 0
7 36 2 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
8 15 1 0 0 0 0
8 21 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 14 1 0 0 0 0
9 38 1 0 0 0 0
10 13 1 0 0 0 0
10 18 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 16 1 0 0 0 0
12 22 1 0 0 0 0
12 41 1 0 0 0 0
13 20 1 0 0 0 0
13 24 1 0 0 0 0
13 42 1 0 0 0 0
14 17 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 18 2 0 0 0 0
15 27 1 0 0 0 0
16 23 1 0 0 0 0
16 45 1 0 0 0 0
17 19 1 0 0 0 0
17 25 1 0 0 0 0
17 46 1 0 0 0 0
18 47 1 0 0 0 0
19 20 1 0 0 0 0
19 48 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
22 28 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
23 26 1 0 0 0 0
23 53 1 0 0 0 0
23 54 1 0 0 0 0
24 55 1 0 0 0 0
24 56 1 0 0 0 0
24 57 1 0 0 0 0
25 30 1 0 0 0 0
25 33 2 0 0 0 0
26 29 1 0 0 0 0
26 31 1 0 0 0 0
26 59 1 0 0 0 0
27 32 1 0 0 0 0
28 29 2 0 0 0 0
28 60 1 0 0 0 0
29 34 1 0 0 0 0
31 61 1 0 0 0 0
31 62 1 0 0 0 0
31 63 1 0 0 0 0
32 64 1 0 0 0 0
32 65 1 0 0 0 0
32 66 1 0 0 0 0
33 67 1 0 0 0 0
33 68 1 0 0 0 0
34 35 2 0 0 0 0
34 69 1 0 0 0 0
35 36 1 0 0 0 0
35 70 1 0 0 0 0
36 37 1 0 0 0 0
37 71 1 0 0 0 0
37 72 1 0 0 0 0
37 73 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1'S,3S,3'R,7R,7'R,9'S,10'S)-12'-acetyl-10'-hydroxy-7,9'-dimethyl-4'-methylidene-6-[(E)-3-oxobut-1-enyl]spiro[4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-3,13'-6-oxatricyclo[8.4.0.03,7]tetradec-11-ene]-2,5'-dione
4.2 InChl
InChI=1S/C30H36O7/c1-15-10-26-23(9-8-20(15)7-6-17(3)31)29(28(34)37-26)13-21-12-22-18(4)27(33)36-25(22)11-16(2)30(21,35)14-24(29)19(5)32/h6-8,14-16,21-23,25-26,35H,4,9-13H2,1-3,5H3/b7-6+/t15-,16+,21+,22-,23?,25-,26?,29+,30+/m1/s1
4.3 InChlKey
TYQLALYCGAKSBE-QACYSONXSA-N
4.4 Canonical SMILES
CC1CC2C(CC=C1C=CC(=O)C)C3(CC4CC5C(CC(C4(C=C3C(=O)C)O)C)OC(=O)C5=C)C(=O)O2
4.5 lsomeric SMILES
C[C@H]1C[C@@H]2[C@H](C[C@@H]3[C@@]1(C=C([C@]4(C3)C5CC=C([C@@H](CC5OC4=O)C)/C=C/C(=O)C)C(=O)C)O)C(=C)C(=O)O2
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
