3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 55 0 1 0 0 0 0 0999 V2000
2.5061 -2.4394 0.2484 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6892 -3.8743 0.2376 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8676 1.1809 -0.8485 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9070 1.9150 0.1593 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5886 -0.1148 -0.2957 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6447 2.0810 1.5177 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2074 0.1854 1.0922 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1809 1.0150 -2.2168 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2093 0.7829 2.0725 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4592 1.2220 0.2316 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1996 0.3689 -2.1733 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6109 3.3602 -0.3373 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6947 -1.3636 -0.1701 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7593 -0.5011 -1.2347 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9718 0.5367 -0.8908 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2723 1.3111 1.3782 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2483 -0.0539 -0.8291 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0243 0.0338 0.3220 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5361 0.7186 1.4255 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3733 -0.5986 0.3676 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8743 -3.6397 0.4136 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3421 0.0028 -0.6687 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3130 -2.1289 0.1991 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6924 1.8896 -1.0297 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0128 2.5566 2.2749 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4859 2.7761 1.3796 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0373 0.8956 0.9700 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6549 -0.7106 1.5390 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8158 0.4704 -2.9236 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0733 2.0098 -2.6692 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7225 0.9925 3.0186 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4083 0.0747 2.3060 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1078 -0.7011 -2.3901 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7958 0.7875 -2.9951 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5387 3.9117 -0.5279 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0415 3.9254 0.4113 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0180 3.3784 -1.2582 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2749 -1.6345 -1.1407 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8807 -1.2200 0.5452 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4013 -0.9094 -2.1854 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4202 -1.2514 -0.7854 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3844 0.3703 -1.4621 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9477 1.8546 2.2598 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6217 -0.5872 -1.7011 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1263 0.8105 2.3335 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8191 -0.4122 1.3543 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6171 -4.3841 0.7389 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4135 1.0897 -0.5494 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3465 -0.4159 -0.5430 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0220 -0.2017 -1.6960 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9506 -2.4176 -0.7934 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3071 -2.5692 0.3323 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6445 -2.5760 0.9433 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 21 1 0 0 0 0
2 21 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 8 1 0 0 0 0
3 24 1 0 0 0 0
4 6 1 0 0 0 0
4 10 1 0 0 0 0
4 12 1 0 0 0 0
5 7 1 0 0 0 0
5 13 1 0 0 0 0
5 14 1 0 0 0 0
6 9 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
7 9 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 11 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 15 2 0 0 0 0
10 16 1 0 0 0 0
11 15 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 17 1 0 0 0 0
16 19 2 0 0 0 0
16 43 1 0 0 0 0
17 18 2 0 0 0 0
17 44 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
19 45 1 0 0 0 0
20 22 1 0 0 0 0
20 23 1 0 0 0 0
20 46 1 0 0 0 0
21 47 1 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
22 50 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
4. 国际命名与标识
4.1 IUPAC Name
(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl formate
4.2 InChl
InChI=1S/C21H30O2/c1-15(2)16-6-8-18-17(12-16)7-9-19-20(3,13-23-14-22)10-5-11-21(18,19)4/h6,8,12,14-15,19H,5,7,9-11,13H2,1-4H3
4.3 InChlKey
BDGUJCPWFHMVRL-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)C1=CC2=C(C=C1)C3(CCCC(C3CC2)(C)COC=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
