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
-4.7250 0.8768 0.2749 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8345 -0.6663 -1.4093 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7705 -1.5494 -1.3210 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0164 0.8147 0.6122 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4549 -0.6498 0.1811 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7378 -0.7304 -0.7372 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0116 1.7599 -0.6423 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6238 0.3180 -1.8682 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3332 1.7229 -1.3757 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5791 -1.6633 1.3493 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4769 0.7186 1.1373 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8169 1.4283 1.7555 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0016 -0.6377 0.1040 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7986 -2.1131 -1.4460 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8937 -1.6041 2.1330 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3769 3.2275 -0.3713 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3846 0.1495 0.0602 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0610 -1.0433 1.3825 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8493 0.0107 0.5306 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2797 -0.1708 -0.4476 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6658 -0.6787 -0.5812 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4519 1.3656 0.9137 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1358 -0.8858 -0.2346 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3089 -1.0582 -0.4803 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7232 1.4023 -1.3902 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5392 0.3388 -2.4724 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8243 0.0227 -2.5623 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3000 2.3925 -2.2447 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1444 2.0890 -0.7374 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2616 -1.5887 2.0453 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4868 -2.6750 0.9314 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8158 1.7095 1.4514 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5348 0.0972 2.0375 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4445 2.4187 2.0390 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7506 0.8315 2.6680 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8694 1.5476 1.4907 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8683 -2.3239 -1.9862 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6126 -2.1482 -2.1804 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9666 -2.9391 -0.7464 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7547 -1.0142 3.0450 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1468 -2.6152 2.4752 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3725 3.7301 0.2477 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3533 3.3271 0.1091 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4339 3.7822 -1.3153 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4162 0.7675 -0.8385 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1019 -0.8612 -0.2327 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9943 -0.9952 1.9394 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8708 -0.6339 1.4192 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2216 -1.6546 -0.8175 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6020 -0.0978 -1.5111 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4548 2.0529 0.0612 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9027 1.8391 1.7320 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4798 1.2628 1.2729 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5794 1.2211 -0.0622 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2427 -1.5018 0.6636 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6572 0.0631 -0.0866 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7020 -1.6767 -1.0724 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 54 1 0 0 0 0
2 20 2 0 0 0 0
3 23 1 0 0 0 0
3 57 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
5 24 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 16 1 0 0 0 0
7 25 1 0 0 0 0
8 9 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 15 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 17 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 18 2 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
14 39 1 0 0 0 0
15 18 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 19 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 47 1 0 0 0 0
19 21 1 0 0 0 0
19 22 1 0 0 0 0
19 48 1 0 0 0 0
21 23 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
23 55 1 0 0 0 0
23 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4aR,5S,6R,8aS)-5-[(3S)-5-hydroxy-3-methylpentyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid
4.2 InChl
InChI=1S/C20H34O3/c1-14(10-13-21)8-11-19(3)15(2)9-12-20(4)16(18(22)23)6-5-7-17(19)20/h6,14-15,17,21H,5,7-13H2,1-4H3,(H,22,23)/t14-,15+,17+,19-,20+/m0/s1
4.3 InChlKey
YZIXZURXYFEZBO-JQZTVVIASA-N
4.4 Canonical SMILES
C[C@@H]1CC[C@]2([C@@H]([C@@]1(C)CC[C@H](C)CCO)CCC=C2C(=O)O)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
