3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 56 0 1 0 0 0 0 0999 V2000
-0.0057 3.3028 -0.5982 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7178 -2.6372 -0.0250 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2642 -2.0062 0.3995 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2834 0.5604 0.2282 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4470 -0.6198 -0.3851 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8335 0.3377 0.3772 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8649 -1.9422 0.3151 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1032 -1.0429 1.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3701 -2.1842 0.3331 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9190 1.8873 -0.4517 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0445 -0.2909 -0.1504 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5920 -0.7969 -1.9146 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4242 1.4000 1.3420 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6229 0.4664 -0.9402 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5011 1.0422 -0.1684 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4361 2.1679 -0.4069 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0043 -1.3045 0.0353 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8589 1.3421 0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3552 -1.0029 0.2247 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7813 0.3193 0.2214 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2207 0.6623 0.4205 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4526 1.5127 1.6830 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8316 1.3667 -0.8049 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8698 -2.5402 -0.7747 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9218 0.6509 1.2678 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4962 -1.9592 1.3495 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4540 -2.8152 -0.2008 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1794 -1.2584 1.0231 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7939 -1.0227 2.0730 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7521 -2.3320 -0.6822 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5752 -3.1160 0.8741 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4027 2.7203 0.0686 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2355 1.9161 -1.4985 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3298 0.1091 -2.4705 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9212 -1.5849 -2.2811 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5956 -1.0931 -2.2170 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4730 1.1796 1.5748 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8771 1.4254 2.2910 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3980 2.4056 0.9107 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3772 -0.3079 -1.6652 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7005 0.3787 -0.7535 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4650 1.4391 -1.4164 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1931 2.3765 0.0106 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8139 -0.2465 0.5733 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4956 -3.1539 0.2451 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9835 2.4994 1.6065 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5242 1.6673 1.8501 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0431 1.0139 2.5685 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6905 0.7676 -1.7111 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9079 1.5149 -0.6647 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3820 2.3500 -0.9802 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4178 -1.7674 -1.3218 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1189 -2.9929 -1.4299 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5771 -3.3167 -0.4703 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 2 0 0 0 0
2 17 1 0 0 0 0
2 45 1 0 0 0 0
3 19 1 0 0 0 0
3 24 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 10 1 0 0 0 0
4 25 1 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
6 8 1 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
7 9 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 9 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 16 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 15 1 0 0 0 0
11 17 2 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 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 16 1 0 0 0 0
15 18 2 0 0 0 0
17 19 1 0 0 0 0
18 20 1 0 0 0 0
18 43 1 0 0 0 0
19 20 2 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
21 44 1 0 0 0 0
22 46 1 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
23 49 1 0 0 0 0
23 50 1 0 0 0 0
23 51 1 0 0 0 0
24 52 1 0 0 0 0
24 53 1 0 0 0 0
24 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4aS,10aS)-5-hydroxy-6-methoxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
4.2 InChl
InChI=1S/C21H30O3/c1-12(2)13-10-14-15(22)11-16-20(3,4)8-7-9-21(16,5)17(14)18(23)19(13)24-6/h10,12,16,23H,7-9,11H2,1-6H3/t16-,21-/m0/s1
4.3 InChlKey
CZEPBGSMIRTHKN-KKSFZXQISA-N
4.4 Canonical SMILES
CC(C)C1=C(C(=C2C(=C1)C(=O)C[C@@H]3[C@@]2(CCCC3(C)C)C)O)OC
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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 欧洲刺柏 |
Common Juniper |
Juniperus communis |
| 雄蕊装鼠尾草 |
Staminate Sage |
Salvia staminea |
7. 相关靶点
8. 相关疾病
