3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 52 0 1 0 0 0 0 0999 V2000
-2.4376 -1.8524 1.0680 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4294 1.9106 0.7563 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0923 1.3070 2.1909 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4455 -3.1952 -0.4834 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7495 2.3548 -1.3701 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0286 0.2129 0.0775 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5510 0.1290 -0.0902 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7234 0.7802 -1.1543 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1903 -1.0434 -0.0889 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4911 0.4558 -0.4771 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6893 -0.8413 -0.2271 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1412 -0.7362 0.2952 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5349 1.1854 1.1074 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0298 0.3323 -0.3340 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2731 -1.1427 -0.3783 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0507 1.7427 0.1757 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6315 -2.0538 -0.2967 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1190 -2.1097 -0.3330 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6660 -0.6442 0.4309 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8259 0.4474 -1.9905 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5732 1.8366 0.0615 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8115 1.5956 -0.4119 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3113 0.5383 0.2978 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3697 -1.9237 0.8113 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8068 0.7141 0.3631 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1614 0.7806 0.5270 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5946 0.2667 -2.1002 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8011 1.8570 -1.2559 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5367 -1.6061 -0.9642 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7712 -0.7019 1.3342 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7843 -1.7456 -1.1490 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2873 -0.9227 -0.7272 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3538 -1.7448 0.5319 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7691 1.7710 1.2378 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6239 2.6459 -0.2764 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9522 -2.8965 0.3267 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0133 -2.2224 -1.3093 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8930 0.2985 -2.1822 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5410 1.3952 -2.4619 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2927 -0.3455 -2.5276 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9229 2.5901 0.7784 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8365 2.2098 -0.9365 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1629 -2.7614 0.8587 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8269 -2.4266 1.6194 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3828 -1.7701 1.1900 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4275 -2.5985 -0.0483 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0958 1.1296 1.3335 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3609 -0.2130 0.1989 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1400 1.4062 -0.4186 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 43 1 0 0 0 0
2 13 1 0 0 0 0
2 22 1 0 0 0 0
3 13 2 0 0 0 0
4 18 2 0 0 0 0
5 22 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 13 1 0 0 0 0
7 8 1 0 0 0 0
7 15 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 29 1 0 0 0 0
10 12 1 0 0 0 0
10 14 1 0 0 0 0
10 16 1 0 0 0 0
10 20 1 0 0 0 0
11 14 2 0 0 0 0
11 18 1 0 0 0 0
12 17 1 0 0 0 0
12 19 1 0 0 0 0
12 30 1 0 0 0 0
14 22 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
16 21 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
17 18 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
19 23 2 0 0 0 0
19 24 1 0 0 0 0
20 38 1 0 0 0 0
20 39 1 0 0 0 0
20 40 1 0 0 0 0
21 23 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
23 25 1 0 0 0 0
24 44 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2'R,4R,5R,7aS,11aS)-5-hydroxy-2',8,9,11a-tetramethylspiro[7,7a,10,11-tetrahydro-5H-benzo[i][2]benzoxepine-4,1'-cyclopropane]-1,3,6-trione
4.2 InChl
InChI=1S/C20H24O5/c1-9-5-6-19(4)12(11(9)3)7-13(21)14-15(19)17(23)25-18(24)20(16(14)22)8-10(20)2/h10,12,16,22H,5-8H2,1-4H3/t10-,12+,16-,19+,20-/m1/s1
4.3 InChlKey
LZBFFUIMRBNBSD-VCQJUBLQSA-N
4.4 Canonical SMILES
C[C@@H]1C[C@]12[C@@H](C3=C(C(=O)OC2=O)[C@]4(CCC(=C([C@@H]4CC3=O)C)C)C)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
