3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 58 0 1 0 0 0 0 0999 V2000
-7.3128 0.0293 -1.0010 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3597 -0.2734 0.4169 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5155 0.3329 -0.4774 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8858 -0.4361 -0.4822 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0183 0.4654 0.0017 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2476 -1.7909 0.1186 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6427 1.8592 -0.2668 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6288 -1.9474 -0.7000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5743 -2.5381 0.2253 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5872 -0.0874 1.9389 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3249 2.5806 -0.5610 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1710 1.9737 0.1976 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2569 -0.1278 0.6262 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7465 -0.2200 0.7768 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7484 0.0437 -1.6808 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4692 0.1474 -0.2569 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6102 2.7450 0.9712 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7866 -0.4049 0.3304 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9555 0.0256 -0.5786 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7369 -1.9261 0.5008 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3224 -0.4506 -0.0998 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1511 0.2194 -1.5127 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0819 0.3153 -1.0849 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8418 -1.9392 -0.8907 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5557 -2.2797 0.8130 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4017 2.2808 -0.9332 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9686 2.0873 0.7536 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5628 -2.5122 -0.5850 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3001 -2.1141 -1.7352 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9350 -2.5472 1.2587 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4120 -3.5883 -0.0465 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7110 -0.4224 2.5056 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4205 -0.6739 2.3223 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7655 0.9543 2.2178 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1077 2.5198 -1.6351 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4449 3.6458 -0.3292 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1562 -1.2097 0.6997 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4240 0.2208 1.6507 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9094 0.8431 0.9796 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7371 -0.6743 0.6494 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3223 -0.6742 1.6708 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1014 1.0711 -1.5472 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1873 -0.0015 -2.6209 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6383 -0.5859 -1.8011 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5823 1.2262 -0.4137 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3070 -0.2954 -1.2486 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4464 2.3649 1.5435 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4261 3.8118 1.0558 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9402 0.0438 1.3204 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9743 1.1202 -0.6628 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7919 -0.3415 -1.6007 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5795 -2.4274 -0.4600 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9380 -2.2329 1.1816 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6603 -2.3135 0.9409 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5421 -0.0655 0.9007 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3942 -1.5409 -0.0917 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1733 -0.2799 -0.6700 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 57 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
18 49 1 0 0 0 0
19 21 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
20 54 1 0 0 0 0
21 55 1 0 0 0 0
21 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S)-5-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentan-1-ol
4.2 InChl
InChI=1S/C20H36O/c1-15(11-14-21)7-9-17-16(2)8-10-18-19(3,4)12-6-13-20(17,18)5/h15,17-18,21H,2,6-14H2,1,3-5H3/t15-,17-,18-,20+/m0/s1
4.3 InChlKey
MRGUZWPTZWRQKP-TXJVSEOTSA-N
4.4 Canonical SMILES
C[C@@H](CC[C@H]1C(=C)CC[C@@H]2[C@@]1(CCCC2(C)C)C)CCO
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
