3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 60 0 1 0 0 0 0 0999 V2000
0.4190 3.3357 -1.0063 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2022 -3.7585 -0.5335 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0617 -0.1364 1.3481 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9430 -0.0390 0.2956 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3898 0.2954 -0.2364 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0448 1.0268 -0.3421 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4960 -0.7865 0.0312 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5596 -1.4593 -0.2118 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3645 2.5177 -0.1150 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8018 1.7374 0.1264 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9782 -2.1639 -0.4482 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8376 2.7503 -0.4855 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6030 -2.5380 0.0902 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8378 -0.0440 1.8397 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5375 0.7866 -0.0415 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7606 -0.4729 -0.8114 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9607 -0.8663 1.4964 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0649 3.0790 1.2794 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1136 -0.2573 -0.9877 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5769 -0.5083 -0.7030 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5171 -0.1760 -1.8319 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0519 -1.0129 0.4522 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4773 -1.3096 0.7951 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2902 0.2991 -1.3354 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0516 0.9002 -1.4334 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3546 -1.7991 0.2861 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3932 -1.4496 -1.2963 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8645 1.8818 1.2085 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7974 1.9654 -0.2667 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9328 -2.1781 -1.5471 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6938 -2.9561 -0.1889 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9399 2.7180 -1.5794 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1458 3.7661 -0.2059 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6670 -2.7423 1.1627 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4989 0.6856 2.3097 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1694 0.1607 2.2052 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0979 -1.0109 2.2759 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7094 0.5118 1.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1077 1.7119 -0.1956 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5075 -0.3044 -1.8641 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4731 -1.3058 -0.7751 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2898 0.4122 -0.4445 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8124 -1.5506 1.5949 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1920 -1.2426 2.1705 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2897 0.1091 1.8687 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9866 2.9400 1.5514 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6835 2.6394 2.0618 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2361 4.1625 1.3063 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0047 0.1049 -2.0189 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6577 -1.2390 -0.9860 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1024 4.2526 -0.9361 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3298 -3.9971 -0.1761 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3584 -0.8673 -2.6661 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3208 0.8414 -2.1893 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5756 -0.2062 -1.5649 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3361 -1.2413 1.2402 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0651 -1.6431 -0.0643 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5141 -2.1056 1.5464 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9772 -0.3603 1.5877 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 51 1 0 0 0 0
2 13 1 0 0 0 0
2 52 1 0 0 0 0
3 23 1 0 0 0 0
3 59 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 8 1 0 0 0 0
4 14 1 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
5 24 1 0 0 0 0
6 9 1 0 0 0 0
6 15 1 0 0 0 0
6 25 1 0 0 0 0
7 11 1 0 0 0 0
7 16 1 0 0 0 0
7 17 1 0 0 0 0
8 13 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 12 1 0 0 0 0
9 18 1 0 0 0 0
10 12 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 13 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 19 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
19 20 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
20 21 1 0 0 0 0
20 22 2 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
21 55 1 0 0 0 0
22 23 1 0 0 0 0
22 56 1 0 0 0 0
23 57 1 0 0 0 0
23 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,4aR,7S,8S,8aR)-8-[(E)-5-hydroxy-3-methylpent-3-enyl]-4,4,7,8a-tetramethyl-2,3,4a,5,6,8-hexahydro-1H-naphthalene-2,7-diol
4.2 InChl
InChI=1S/C20H36O3/c1-14(9-11-21)6-7-17-19(4)13-15(22)12-18(2,3)16(19)8-10-20(17,5)23/h9,15-17,21-23H,6-8,10-13H2,1-5H3/b14-9+/t15-,16-,17+,19-,20+/m1/s1
4.3 InChlKey
JNELTBHOLOQEJH-WNYXHRLPSA-N
4.4 Canonical SMILES
C/C(=C\CO)/CC[C@@H]1[C@@](CC[C@H]2[C@]1(C[C@@H](CC2(C)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
