3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 45 0 1 0 0 0 0 0999 V2000
-2.9099 0.4971 1.0774 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9370 -1.5179 -1.5990 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6912 -1.4766 1.5496 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6809 -0.0846 -0.1866 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6602 0.3918 -0.8273 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7802 1.0046 -0.2978 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1406 1.6864 -0.0934 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2379 -1.4145 -0.7255 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0009 0.5971 0.5424 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5649 -0.7537 0.0721 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4816 -1.8407 0.0601 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7449 -0.6976 -0.6973 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2744 2.3731 0.0721 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5011 0.7053 -2.3365 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0283 2.6769 0.1563 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8194 1.3919 1.2491 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5170 -0.7870 0.6197 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7445 -1.1782 0.9452 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8157 -1.5735 0.4194 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4896 -0.2515 0.8833 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1180 1.0719 -1.3416 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8912 2.1703 -0.7345 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4978 -1.3237 -1.7863 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4904 -2.2104 -0.6425 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7831 1.3631 0.4618 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7245 0.5407 1.6039 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9354 -0.6305 -0.9545 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1876 -2.0831 1.0896 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8846 -2.7623 -0.3770 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0058 3.1585 0.2426 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1749 1.5444 -2.5253 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4694 0.9670 -2.7809 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1232 -0.1577 -2.8944 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3133 3.6921 0.4204 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1235 0.9934 1.9973 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2316 2.3169 1.6697 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4390 -1.3163 1.9879 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5367 -0.4225 0.9217 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1711 -2.1219 0.5893 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3809 -1.6242 1.3575 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6229 -2.6041 0.1015 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4613 -1.0915 -0.3232 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1407 -2.2857 1.8442 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 17 1 0 0 0 0
2 12 2 0 0 0 0
3 17 1 0 0 0 0
3 43 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 8 1 0 0 0 0
4 20 1 0 0 0 0
5 7 1 0 0 0 0
5 12 1 0 0 0 0
5 14 1 0 0 0 0
6 9 1 0 0 0 0
6 13 1 0 0 0 0
6 21 1 0 0 0 0
7 15 1 0 0 0 0
7 16 1 0 0 0 0
7 22 1 0 0 0 0
8 11 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 10 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 11 1 0 0 0 0
10 18 1 0 0 0 0
10 27 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 17 1 0 0 0 0
13 15 2 0 0 0 0
13 30 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 34 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
17 19 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,4aS,6aR,8S,10aS,10bR)-2-hydroxy-2,8,10b-trimethyl-4,4a,6a,7,8,9,10,10a-octahydrobenzo[f]isochromen-1-one
4.2 InChl
InChI=1S/C16H24O3/c1-10-4-7-13-11(8-10)5-6-12-9-19-16(3,18)14(17)15(12,13)2/h5-6,10-13,18H,4,7-9H2,1-3H3/t10-,11-,12+,13-,15-,16-/m0/s1
4.3 InChlKey
PRGXUBLCBUSLOT-VHPSDLRFSA-N
4.4 Canonical SMILES
C[C@H]1CC[C@H]2[C@H](C1)C=C[C@H]3[C@@]2(C(=O)[C@@](OC3)(C)O)C
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
