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
-3.7772 -1.8277 0.2428 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4243 0.7360 -0.6076 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1527 -0.9448 0.4743 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5258 2.0241 2.0414 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3617 1.7424 -2.4541 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1228 -2.0824 0.8758 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9394 -0.7245 -0.1334 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1203 -1.6763 -0.5745 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5331 -0.9466 -1.6106 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0320 -0.3798 -1.4091 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7850 -0.6596 0.8428 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6727 -1.6641 0.7574 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3339 -0.0937 -2.0761 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5894 -2.0176 -0.2763 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7119 0.5792 0.1198 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8704 0.3404 1.7347 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7207 -0.7441 -2.5691 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0961 1.0836 1.3895 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3771 -2.1432 -1.5750 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6859 -3.2987 0.5453 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9973 0.7623 2.8556 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0845 1.7296 -1.2632 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2832 -1.2456 1.1793 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4319 2.8164 -0.2978 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3573 -0.3894 2.4071 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3140 3.5348 0.3978 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7442 3.0805 -0.1580 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8823 2.4088 -0.8589 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2760 -2.4958 -1.1896 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2722 -2.0061 -1.7334 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7197 -0.4738 -2.2545 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1002 -2.6625 0.9210 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0047 -1.5006 1.6090 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5836 0.9713 -1.9910 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2070 -0.2805 -3.1520 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5369 1.3416 -0.6449 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7836 0.4148 0.2648 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0213 0.3061 -2.6338 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5891 -1.3315 -2.2537 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4540 -1.0708 -3.5805 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0393 -1.7116 1.1723 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8308 -2.7203 -2.3290 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6559 -1.1704 -1.9941 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3303 -2.6624 -1.4229 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9696 -4.0445 0.1778 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4891 -3.1492 1.6127 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6579 -3.7970 0.4675 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9696 1.8521 2.9489 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0342 0.4259 2.7199 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3726 0.3547 3.7994 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2888 -0.5993 2.9402 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3499 0.6663 2.1248 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5164 -0.6172 3.0668 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3273 4.0328 -0.3364 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2984 2.8368 0.9694 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6914 4.2957 1.0884 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0319 3.8819 0.5200 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6810 2.2105 -0.1359 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2855 3.0672 -1.6341 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6243 1.4478 -1.3099 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,8aR)-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-CCWJTCTHSA-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
