3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 60 0 1 0 0 0 0 0999 V2000
-1.3952 -1.0153 -1.0975 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0762 1.8905 -0.7469 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5101 2.0388 1.0581 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6798 -1.8815 -0.3130 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2110 0.4814 0.4275 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9762 -1.5621 0.4718 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5254 -0.9850 0.0420 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8245 1.1650 -0.4857 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4917 1.3289 0.4769 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2802 0.9315 -0.0434 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6451 -2.9265 0.7481 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7765 -0.4921 -0.2616 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4555 -3.3438 0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5229 -3.8942 0.5922 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5373 0.6290 1.3654 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1520 2.7343 0.9696 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7850 -4.0693 -0.3861 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8312 -0.7667 -1.0504 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8921 1.3435 1.4669 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1635 2.3589 -0.0708 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5397 1.5538 0.1266 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3697 0.7288 -0.5397 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8967 3.3485 -0.9247 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7561 -0.6004 0.0542 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9833 1.0040 -1.8829 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8699 -1.8258 -1.3955 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1986 0.4649 1.4472 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7236 -1.1662 1.4665 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0558 -1.4598 0.8742 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7003 2.2461 -0.5512 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6992 0.8298 -1.5239 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8984 1.4259 -0.5376 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3296 1.1507 1.0320 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0465 -2.9556 1.7668 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4476 -3.2010 0.0613 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5989 -4.9357 0.8717 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1351 0.5105 2.3798 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7650 -0.3756 0.9992 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4857 2.7113 1.8388 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0460 3.2888 1.2667 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6979 3.3585 0.1958 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9417 -0.5814 -1.8392 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7070 -5.1412 -0.1756 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9719 -3.9545 -1.4584 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6506 -3.6867 0.1626 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3810 0.0053 -1.5767 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1782 -1.7754 -1.2333 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5507 0.7730 2.1317 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7883 2.3138 1.9643 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2861 2.4986 -0.3528 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2412 2.8633 -1.8414 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2434 4.1931 -1.1575 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7684 3.7221 -0.3797 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8254 -0.6059 0.2907 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2135 -0.8708 0.9621 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5641 -1.3996 -0.6705 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6700 0.2472 -2.6092 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0757 0.9934 -1.8133 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6818 1.9833 -2.2690 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 42 1 0 0 0 0
2 10 1 0 0 0 0
2 20 1 0 0 0 0
3 20 2 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 13 1 0 0 0 0
4 26 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 27 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
6 28 1 0 0 0 0
7 29 1 0 0 0 0
8 10 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 15 1 0 0 0 0
9 16 1 0 0 0 0
9 32 1 0 0 0 0
10 12 1 0 0 0 0
10 33 1 0 0 0 0
11 14 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 18 2 0 0 0 0
13 14 2 0 0 0 0
13 17 1 0 0 0 0
14 36 1 0 0 0 0
15 19 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
19 21 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
20 23 1 0 0 0 0
21 22 2 0 0 0 0
21 50 1 0 0 0 0
22 24 1 0 0 0 0
22 25 1 0 0 0 0
23 51 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
24 54 1 0 0 0 0
24 55 1 0 0 0 0
24 56 1 0 0 0 0
25 57 1 0 0 0 0
25 58 1 0 0 0 0
25 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(3aR,5S,7S,8R,8aS)-8-hydroxy-1-methyl-7-(6-methylhept-5-en-2-yl)-4-methylidene-3a,5,6,7,8,8a-hexahydro-3H-azulen-5-yl] acetate
4.2 InChl
InChI=1S/C22H34O3/c1-13(2)8-7-9-14(3)19-12-20(25-17(6)23)16(5)18-11-10-15(4)21(18)22(19)24/h8,10,14,18-22,24H,5,7,9,11-12H2,1-4,6H3/t14?,18-,19-,20-,21+,22+/m0/s1
4.3 InChlKey
XZMBPLCSFKVXDK-LEIRCQKFSA-N
4.4 Canonical SMILES
CC1=CC[C@@H]2[C@@H]1[C@@H]([C@@H](C[C@@H](C2=C)OC(=O)C)C(C)CCC=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
