3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 53 0 1 0 0 0 0 0999 V2000
-1.0493 -2.4152 -0.9946 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1272 1.4184 -0.0810 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0058 0.4811 0.8306 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3233 0.8267 -0.2236 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4870 -0.8510 0.1515 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8221 1.5862 -1.4575 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9163 0.3820 1.1042 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3362 0.2781 2.2126 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3325 1.7550 -0.9241 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0583 -0.5892 -1.2588 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1631 0.2707 -2.1405 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0723 2.8378 0.5518 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0801 -0.0333 -0.1915 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4223 0.2466 1.1784 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6808 1.0678 -1.2098 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1545 0.1366 2.1826 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6125 -1.5139 0.9795 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3946 -1.8896 0.0584 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6102 -0.0496 -0.0305 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6772 -1.4024 -0.6940 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9311 -2.5429 -0.0435 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9354 1.0367 1.0336 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2553 -0.0683 -0.8482 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2123 2.1931 -2.1354 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7567 2.1484 -1.3216 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7586 -0.5825 2.7383 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5667 1.1450 2.8458 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5279 2.6352 -0.2975 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9377 2.1338 -1.8721 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0248 -0.0749 -1.1611 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2749 -1.5302 -1.7811 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2537 -0.2677 -2.4233 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6900 0.4832 -3.0788 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4950 2.8634 1.4808 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0798 3.2038 0.7817 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6208 3.5634 -0.1340 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8175 1.1963 1.5668 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7006 -0.5185 1.9149 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6618 0.6586 -2.2288 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4438 1.8574 -1.2360 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6276 -0.1585 3.1160 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0254 -2.3834 0.4530 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2601 -1.8817 1.9482 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4364 -0.8151 1.1617 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9295 -2.2047 1.0072 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9777 0.9342 0.2856 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1104 -0.2958 -0.9751 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9483 -0.7660 0.7267 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1491 -1.4744 -1.6420 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6114 -3.4904 -0.4646 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4477 -2.5701 0.9086 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 2 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 6 1 0 0 0 0
2 12 1 0 0 0 0
3 5 1 0 0 0 0
3 8 1 0 0 0 0
3 22 1 0 0 0 0
4 7 1 0 0 0 0
4 9 1 0 0 0 0
4 23 1 0 0 0 0
5 10 1 0 0 0 0
5 17 1 0 0 0 0
5 18 1 0 0 0 0
6 11 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 14 1 0 0 0 0
7 16 2 0 0 0 0
8 16 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 15 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 11 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
11 33 1 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 14 1 0 0 0 0
13 15 1 0 0 0 0
13 19 1 0 0 0 0
13 20 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 45 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
20 21 2 0 0 0 0
20 49 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,4aR,4bS,7S,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carbaldehyde
4.2 InChl
InChI=1S/C20H30O/c1-5-18(2)12-9-16-15(13-18)7-8-17-19(3,14-21)10-6-11-20(16,17)4/h5,7,14,16-17H,1,6,8-13H2,2-4H3/t16-,17+,18-,19-,20+/m0/s1
4.3 InChlKey
NLLZQKHFTCHPED-LJDSDSDDSA-N
4.4 Canonical SMILES
C[C@@]1(CC[C@H]2C(=CC[C@H]3[C@@]2(CCC[C@@]3(C)C=O)C)C1)C=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
