3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 61 0 1 0 0 0 0 0999 V2000
-3.2898 2.5246 -1.0911 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9877 0.1041 1.2224 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6019 1.1625 -0.2871 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9513 -0.3534 -0.9425 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1516 0.2838 -0.1106 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5922 -0.4878 1.2074 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5591 0.0913 -0.3558 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1101 -1.8967 -0.9920 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9693 1.8159 0.1116 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5928 -2.0189 0.9867 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3060 -2.5361 0.3693 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5649 2.2520 0.5409 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0537 0.1038 -2.4310 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4843 1.6139 -0.2935 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6573 -0.5600 -1.0403 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0566 -0.1000 1.5560 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7562 -0.1702 2.4626 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8460 -0.6146 -0.0875 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4301 2.3798 -0.9124 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1061 -1.2271 -0.7371 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2929 -1.1917 0.2450 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8653 -2.6727 -1.1844 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9571 0.1666 0.3281 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6937 1.3307 1.4354 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0216 0.1844 -0.7797 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5271 -0.2523 0.6817 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2967 -2.3978 -1.5207 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9992 -2.1346 -1.5955 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6860 2.1803 0.8527 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4295 -2.2959 0.3305 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7713 -2.5434 1.9343 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3828 -3.6231 0.2472 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4464 -2.3555 1.0219 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3796 1.9882 1.5863 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4941 3.3463 0.4900 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0482 -0.1057 -2.8418 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3291 -0.4310 -3.0562 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8618 1.1703 -2.5681 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4319 -1.5899 -1.3069 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9201 -0.0702 -1.9838 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1512 0.9530 1.8372 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4291 -0.6919 2.4008 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7286 -0.2813 0.7095 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8547 0.8774 2.7622 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6978 -0.3987 2.3416 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1041 -0.7620 3.3188 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5763 -1.2064 0.7974 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0843 0.3906 0.2757 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2505 3.4761 -0.8946 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2261 1.9838 -1.5291 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4048 3.4612 -0.8153 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3599 -0.6432 -1.6314 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9686 -1.4886 1.2490 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0694 -1.8909 -0.0890 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5024 -3.2898 -0.3556 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1381 -2.7276 -1.9998 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7900 -3.1237 -1.5611 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4850 1.1449 2.1665 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1512 1.6713 0.5016 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0176 2.0922 1.8355 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 49 1 0 0 0 0
2 23 1 0 0 0 0
2 24 1 0 0 0 0
3 23 2 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 13 1 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 25 1 0 0 0 0
6 10 1 0 0 0 0
6 16 1 0 0 0 0
6 17 1 0 0 0 0
7 14 1 0 0 0 0
7 15 1 0 0 0 0
7 26 1 0 0 0 0
8 11 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 12 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 14 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 19 2 0 0 0 0
15 18 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
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 20 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
20 52 1 0 0 0 0
21 23 1 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
22 55 1 0 0 0 0
22 56 1 0 0 0 0
22 57 1 0 0 0 0
24 58 1 0 0 0 0
24 59 1 0 0 0 0
24 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (3S)-5-[(1S,4R,4aR,8aR)-4-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoate
4.2 InChl
InChI=1S/C21H36O3/c1-14(12-18(23)24-6)8-9-16-15(2)13-17(22)19-20(3,4)10-7-11-21(16,19)5/h14,16-17,19,22H,2,7-13H2,1,3-6H3/t14-,16-,17+,19+,21+/m0/s1
4.3 InChlKey
QEQPKPXJECMUIZ-QETOGLDISA-N
4.4 Canonical SMILES
C[C@@H](CC[C@H]1C(=C)C[C@H]([C@H]2[C@@]1(CCCC2(C)C)C)O)CC(=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
7. 相关靶点
8. 相关疾病
