3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 61 0 1 0 0 0 0 0999 V2000
-2.8250 1.5884 1.6643 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5248 0.8669 0.1918 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6124 -1.5723 0.4542 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9176 -0.7647 -0.1253 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5014 2.3823 -1.2403 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9173 -3.3215 -0.3039 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9107 1.0969 0.3220 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2713 -0.5667 -0.6071 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0173 1.9579 -0.6228 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3497 0.8444 -0.6258 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5621 -0.3775 0.3777 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1464 -0.8171 0.6316 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5439 2.0046 -0.1664 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8081 -1.6518 -0.7205 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3894 1.0990 -0.1082 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6050 -1.2073 0.2157 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5243 3.4116 -0.7079 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7764 -0.3434 -0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6897 -1.3966 -1.9389 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1660 -3.0339 -0.7846 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7160 -2.6856 0.2073 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5257 1.6836 -0.2371 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6370 -2.4721 0.5310 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6790 1.5952 0.7094 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3915 -2.2717 1.8104 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4651 2.0163 2.1331 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8399 1.1652 0.1819 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0978 0.7697 -1.2375 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9126 -0.6453 -1.4983 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0616 1.5446 -1.6393 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6184 1.0425 -1.6729 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1539 -1.8587 0.9539 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7495 -0.2772 1.5010 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4863 2.1089 0.9252 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0761 2.9263 -0.5399 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0201 1.7039 0.5498 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5265 1.3908 -1.1546 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4896 3.9033 0.2703 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9093 3.9963 -1.4010 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5527 3.4626 -1.0766 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4155 1.0588 2.2274 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2465 -2.2817 -2.2627 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0852 -1.1078 -2.8069 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4379 -0.6218 -1.7667 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8050 -3.7713 -1.2831 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0509 -3.4531 0.2037 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7594 -3.0176 -1.3719 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3688 -3.0211 1.0194 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7522 -3.1845 0.3293 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1444 -3.0282 -0.7402 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1467 -3.0564 1.9114 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8922 -1.3022 1.8014 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7070 -2.3428 2.6596 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0647 3.0343 2.1719 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7575 1.3443 2.6289 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4001 2.0007 2.7024 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7042 1.0993 0.8402 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2300 0.7984 -1.8960 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8611 1.4279 -1.6650 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4876 -0.2534 -1.2598 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 41 1 0 0 0 0
2 10 1 0 0 0 0
2 22 1 0 0 0 0
3 14 1 0 0 0 0
3 23 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 9 1 0 0 0 0
7 11 1 0 0 0 0
7 15 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 14 1 0 0 0 0
8 29 1 0 0 0 0
9 13 1 0 0 0 0
9 17 1 0 0 0 0
9 30 1 0 0 0 0
10 13 1 0 0 0 0
10 31 1 0 0 0 0
11 12 1 0 0 0 0
11 16 2 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 19 1 0 0 0 0
14 20 1 0 0 0 0
15 18 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 18 1 0 0 0 0
16 21 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 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
20 47 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
22 24 1 0 0 0 0
23 25 1 0 0 0 0
24 26 1 0 0 0 0
24 27 2 0 0 0 0
25 51 1 0 0 0 0
25 52 1 0 0 0 0
25 53 1 0 0 0 0
26 54 1 0 0 0 0
26 55 1 0 0 0 0
26 56 1 0 0 0 0
27 28 1 0 0 0 0
27 57 1 0 0 0 0
28 58 1 0 0 0 0
28 59 1 0 0 0 0
28 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(5S,6R,8S,8aS)-5-(2-acetyloxypropan-2-yl)-8a-hydroxy-3,8-dimethyl-2-oxo-1,4,5,6,7,8-hexahydroazulen-6-yl] (Z)-2-methylbut-2-enoate
4.2 InChl
InChI=1S/C22H32O6/c1-8-12(2)20(25)27-19-9-13(3)22(26)11-18(24)14(4)16(22)10-17(19)21(6,7)28-15(5)23/h8,13,17,19,26H,9-11H2,1-7H3/b12-8-/t13-,17-,19+,22-/m0/s1
4.3 InChlKey
YSHITMOTGBUVPS-CKPVPAQKSA-N
4.4 Canonical SMILES
CC=C(C)C(=O)OC1CC(C2(CC(=O)C(=C2CC1C(C)(C)OC(=O)C)C)O)C
4.5 lsomeric SMILES
C/C=C(/C)\C(=O)O[C@@H]1C[C@@H]([C@]2(CC(=O)C(=C2C[C@@H]1C(C)(C)OC(=O)C)C)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
