3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 61 0 1 0 0 0 0 0999 V2000
3.1106 0.5273 -1.5588 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9035 2.4197 -0.0274 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7872 0.0928 -1.5831 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9198 1.2528 -2.7104 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1225 3.2395 1.9863 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0099 -1.1185 -0.0775 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5681 -1.1632 0.1226 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6948 0.3261 0.3166 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0442 0.2673 -0.1636 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3578 -2.1600 0.8690 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9713 1.1140 0.5129 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9801 -1.0211 1.3306 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1763 -2.2657 0.8572 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3164 -2.2243 -0.6790 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5966 -1.3876 -1.5407 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7816 0.1534 0.3626 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5215 0.8676 0.4938 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4877 -1.3877 1.4024 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5851 -0.6490 2.7849 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7980 -1.8698 -0.7898 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1411 -3.6021 -0.0431 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6849 0.5400 -0.5673 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1305 -1.5201 0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9450 -0.2529 -0.7541 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5335 1.6989 -1.5182 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4590 3.4000 0.8209 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4393 4.7225 0.1162 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7733 -1.3317 1.1922 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0283 0.4831 0.2662 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6939 -1.9894 1.8994 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7061 -3.1617 0.6181 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1999 1.1337 1.5883 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4966 -2.5640 -0.1481 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4406 -3.1126 1.5062 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9585 -2.2813 -1.7118 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7650 -2.4338 -1.8181 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1361 -0.7573 -2.2532 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4668 -1.1957 -1.7113 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6373 1.9106 0.7647 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0291 -0.6099 1.9604 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6308 -2.3203 1.9630 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7865 -1.4828 3.4678 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1585 0.2158 3.1406 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5265 -0.3951 2.8936 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2418 -1.6946 0.1967 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9880 -0.9968 -1.4189 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3539 -2.6944 -1.2517 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1915 -3.5697 1.0498 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9251 -4.2892 -0.3827 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2005 -4.0647 -0.3502 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2051 -1.6933 0.1647 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7204 -2.3572 -0.5355 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2953 1.4756 -1.6682 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4988 2.1563 -1.7597 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9180 2.4973 -1.0915 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4480 4.9800 -0.2160 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7532 4.6776 -0.7333 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0909 5.4964 0.8061 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8317 2.0243 -3.2956 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 53 1 0 0 0 0
2 11 1 0 0 0 0
2 26 1 0 0 0 0
3 24 2 0 0 0 0
4 25 1 0 0 0 0
4 59 1 0 0 0 0
5 26 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 15 1 0 0 0 0
7 9 1 0 0 0 0
7 14 1 0 0 0 0
7 28 1 0 0 0 0
8 11 1 0 0 0 0
8 17 2 0 0 0 0
9 11 1 0 0 0 0
9 29 1 0 0 0 0
10 13 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 32 1 0 0 0 0
12 13 1 0 0 0 0
12 16 1 0 0 0 0
12 18 1 0 0 0 0
12 19 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 20 1 0 0 0 0
14 21 1 0 0 0 0
14 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 17 1 0 0 0 0
16 22 2 0 0 0 0
17 39 1 0 0 0 0
18 23 1 0 0 0 0
18 40 1 0 0 0 0
18 41 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
22 25 1 0 0 0 0
23 24 1 0 0 0 0
23 51 1 0 0 0 0
23 52 1 0 0 0 0
25 54 1 0 0 0 0
25 55 1 0 0 0 0
26 27 1 0 0 0 0
27 56 1 0 0 0 0
27 57 1 0 0 0 0
27 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,2R,3R,3aR,5aR)-2-hydroxy-9-(hydroxymethyl)-3a,5a-dimethyl-8-oxo-3-propan-2-yl-2,3,4,5,6,7-hexahydro-1H-benzo[g]azulen-1-yl] acetate
4.2 InChl
InChI=1S/C22H32O5/c1-12(2)18-19(26)20(27-13(3)24)16-10-15-14(11-23)17(25)6-7-21(15,4)8-9-22(16,18)5/h10,12,18-20,23,26H,6-9,11H2,1-5H3/t18-,19+,20-,21-,22-/m0/s1
4.3 InChlKey
RMTWHDQPUKBGIN-WIYBCGNWSA-N
4.4 Canonical SMILES
CC(C)[C@H]1[C@H]([C@H](C2=CC3=C(C(=O)CC[C@]3(CC[C@]12C)C)CO)OC(=O)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
