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
-0.4006 2.8105 1.4046 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8539 -2.2984 -1.8455 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3937 -1.7172 0.6304 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8523 -1.1451 1.7816 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9544 -0.0437 0.2780 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4776 0.1562 -0.0800 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1546 1.1635 -0.3895 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4377 -1.0597 0.2035 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6951 2.5711 0.0263 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4780 -1.3886 -0.3429 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9946 1.5099 0.4442 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8285 -2.3528 -0.4152 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2157 2.6686 -0.1754 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3747 -2.5855 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6709 -0.1007 1.7998 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3731 1.0694 -0.2011 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8165 -0.7972 -0.4657 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7371 -1.2864 1.6993 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0263 3.7034 -0.7711 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0316 0.1141 -1.1913 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5377 -0.0313 -1.0481 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0470 -0.4869 0.3112 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3253 0.2290 -2.1059 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5554 -0.7022 0.4659 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4958 0.2543 -1.1785 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3436 1.0928 -1.4722 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4953 -1.6616 0.0743 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4075 -1.3030 -1.4335 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9419 1.5645 1.5356 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0470 1.6552 0.1824 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4309 -3.2217 -0.1228 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4418 2.7048 -1.2494 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5957 3.6013 0.2609 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9802 -3.4584 -0.5493 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3104 -2.8311 1.0515 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1173 0.7275 2.3519 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3953 -0.1144 2.0343 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0487 -1.0126 2.2595 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6346 0.8150 0.8255 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8499 2.0391 -0.3668 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4279 -1.7076 -0.4682 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7067 -0.4724 -1.5061 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3916 -0.0318 0.0656 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5639 -1.9980 1.8196 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0404 -0.3618 2.1997 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9035 -1.7157 2.2519 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0001 3.8980 -0.4463 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5561 4.6503 -0.6082 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0331 3.4994 -1.8466 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7977 0.4793 -2.2015 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6637 -0.9027 -1.1817 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7461 3.6882 1.6408 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5387 -3.1556 -2.1794 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7390 0.2397 1.0715 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4041 0.1362 -2.0603 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9088 0.5460 -3.0566 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9088 -1.4772 -0.2229 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1072 0.2251 0.2813 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6714 -1.9722 1.5269 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8155 -1.2696 1.8312 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 52 1 0 0 0 0
2 12 1 0 0 0 0
2 53 1 0 0 0 0
3 22 1 0 0 0 0
3 59 1 0 0 0 0
4 24 1 0 0 0 0
4 60 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
5 15 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 25 1 0 0 0 0
7 9 1 0 0 0 0
7 16 1 0 0 0 0
7 26 1 0 0 0 0
8 12 1 0 0 0 0
8 17 1 0 0 0 0
8 18 1 0 0 0 0
9 13 1 0 0 0 0
9 19 1 0 0 0 0
10 14 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 13 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 14 1 0 0 0 0
12 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 20 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
20 21 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
21 22 1 0 0 0 0
21 23 2 0 0 0 0
22 24 1 0 0 0 0
22 54 1 0 0 0 0
23 55 1 0 0 0 0
23 56 1 0 0 0 0
24 57 1 0 0 0 0
24 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,2R,4aS,6S,8aR)-1-[(4R)-4,5-dihydroxy-3-methylidenepentyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,6-diol
4.2 InChl
InChI=1S/C20H36O4/c1-13(14(22)12-21)6-7-16-19(4)10-9-17(23)18(2,3)15(19)8-11-20(16,5)24/h14-17,21-24H,1,6-12H2,2-5H3/t14-,15+,16-,17-,19+,20+/m0/s1
4.3 InChlKey
LEMHIBKCYLVJLL-GKQOSVPQSA-N
4.4 Canonical SMILES
C[C@@]12CC[C@@H](C([C@H]1CC[C@@]([C@H]2CCC(=C)[C@H](CO)O)(C)O)(C)C)O
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
