3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 56 0 1 0 0 0 0 0999 V2000
-5.0158 0.3948 -0.1289 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2936 0.3622 -0.8770 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7972 -0.0352 0.5632 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1536 -0.8293 0.6317 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1816 0.9267 -0.7827 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3486 -0.8857 -1.7941 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7110 1.1633 1.5374 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1341 -1.9872 -0.3989 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7130 -1.5718 -1.8038 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1419 1.4842 -1.5429 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2993 1.7544 1.6001 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2453 2.0598 0.2307 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2739 -0.1048 -0.4581 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3009 -1.4838 2.0319 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4129 0.0351 0.4312 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6594 0.5277 -0.5575 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7305 3.2711 -0.0837 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8275 -0.4131 -0.1770 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0632 -1.4778 -1.2571 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6440 -0.9547 1.2236 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6650 -2.2358 1.6118 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0543 -0.7580 0.9343 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4307 1.3256 -1.7778 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0664 -0.6174 -2.8195 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6319 -1.6424 -1.4597 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4210 1.9475 1.2538 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9836 0.8554 2.5520 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4370 -2.7644 -0.0555 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1197 -2.4677 -0.4488 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6549 -2.4667 -2.4354 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4751 -0.9327 -2.2595 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2610 2.3635 -0.9044 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1382 1.1588 -1.8362 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6640 1.8260 -2.4697 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3215 2.6537 2.2277 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3707 1.0470 2.1037 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1145 -0.5443 0.5307 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2450 -0.9249 -1.1799 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4127 -2.0691 2.2950 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1604 -2.1645 2.0592 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4588 -0.7386 2.8179 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5149 0.4211 -0.5813 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4397 0.8823 1.1234 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3186 -0.5551 0.6197 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8218 0.9176 -1.5716 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7350 1.4033 0.0986 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1102 3.4863 -1.0768 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7602 4.0739 0.6453 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2101 -1.0093 -2.2375 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9784 -2.0474 -1.0561 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2276 -2.1800 -1.3391 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4916 -0.2085 2.0028 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1393 0.7998 -1.0045 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5256 -2.4888 2.6577 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8163 -3.0531 0.9173 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 53 1 0 0 0 0
2 3 1 0 0 0 0
2 5 1 0 0 0 0
2 6 1 0 0 0 0
2 10 1 0 0 0 0
3 4 1 0 0 0 0
3 7 1 0 0 0 0
3 22 1 0 0 0 0
4 8 1 0 0 0 0
4 14 1 0 0 0 0
4 15 1 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
5 23 1 0 0 0 0
6 9 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 11 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 32 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 12 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 17 2 0 0 0 0
13 16 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 18 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
20 21 2 0 0 0 0
20 52 1 0 0 0 0
21 54 1 0 0 0 0
21 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-(5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-3-methylpent-1-en-3-ol
4.2 InChl
InChI=1S/C20H34O/c1-7-19(5,21)14-11-16-15(2)9-10-17-18(3,4)12-8-13-20(16,17)6/h7,16-17,21H,1-2,8-14H2,3-6H3
4.3 InChlKey
CECREIRZLPLYDM-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(CCCC2(C1CCC(=C)C2CCC(C)(C=C)O)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
