3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 59 0 1 0 0 0 0 0999 V2000
3.8790 -1.4338 0.8940 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6860 -2.6997 0.6990 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1173 -3.4656 0.2905 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1731 0.0477 1.1378 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9041 0.6365 -0.3609 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2704 0.3180 0.3529 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4075 1.4026 0.1102 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1768 -0.4365 0.0787 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7067 -1.1532 0.1254 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4037 2.0494 0.1013 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2577 -1.9266 -0.0761 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6343 -2.1482 0.5786 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8049 2.8113 -0.1458 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4881 3.0129 0.5794 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0504 0.6632 -1.9043 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2974 1.5195 1.3785 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3450 1.0663 -1.0681 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5504 -0.1930 -0.5098 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1896 -2.4871 -1.5075 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6268 0.1239 0.2281 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9852 0.3721 -0.2612 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2193 0.2671 -1.7456 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9456 0.6805 0.6353 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3929 0.9728 0.3896 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0493 0.3826 1.4313 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2851 -0.2983 1.1679 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9724 -1.3312 -0.9215 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3106 1.9569 0.9291 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1592 2.5242 -0.7135 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5406 -2.1037 1.6720 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6553 2.9911 -1.2159 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5085 3.5924 0.1703 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1400 4.0435 0.4419 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6384 2.8857 1.6585 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5660 1.5600 -2.2540 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6229 -0.1804 -2.2883 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0861 0.6748 -2.4186 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8554 0.6036 1.5861 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7009 1.7559 2.2663 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0430 2.3157 1.2646 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0626 1.8781 -1.2373 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7959 0.9215 -2.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9315 0.1612 -0.8824 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6524 -0.2872 -1.5855 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7728 -2.2895 -1.9881 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9853 -2.1179 -2.1537 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2712 -3.5813 -1.4917 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1277 -2.3580 0.7207 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5391 -2.7000 0.2330 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4510 -4.0948 0.6163 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4919 0.2084 1.3057 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5889 0.9827 -2.2855 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9875 -0.7435 -2.1003 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2486 0.4746 -2.0437 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6676 0.7409 1.6884 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6359 1.9851 0.7279 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6951 0.8883 -0.6544 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9868 0.1952 2.0809 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 48 1 0 0 0 0
2 11 1 0 0 0 0
2 49 1 0 0 0 0
3 12 1 0 0 0 0
3 50 1 0 0 0 0
4 24 1 0 0 0 0
4 58 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 10 1 0 0 0 0
5 15 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 25 1 0 0 0 0
7 13 1 0 0 0 0
7 16 1 0 0 0 0
7 17 1 0 0 0 0
8 11 1 0 0 0 0
8 18 1 0 0 0 0
8 26 1 0 0 0 0
9 12 1 0 0 0 0
9 27 1 0 0 0 0
10 14 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 12 1 0 0 0 0
11 19 1 0 0 0 0
12 30 1 0 0 0 0
13 14 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 38 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 20 2 0 0 0 0
18 44 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
20 21 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 52 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
23 24 1 0 0 0 0
23 55 1 0 0 0 0
24 56 1 0 0 0 0
24 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,2S,3S,4R,4aS,8aS)-4-[(1E,3E)-5-hydroxy-3-methylpenta-1,3-dienyl]-3,4a,8,8-tetramethyl-2,4,5,6,7,8a-hexahydro-1H-naphthalene-1,2,3-triol
4.2 InChl
InChI=1S/C20H34O4/c1-13(9-12-21)7-8-14-19(4)11-6-10-18(2,3)16(19)15(22)17(23)20(14,5)24/h7-9,14-17,21-24H,6,10-12H2,1-5H3/b8-7+,13-9+/t14-,15-,16+,17+,19-,20+/m1/s1
4.3 InChlKey
RMAJUEUHZWCNQM-UONADXLZSA-N
4.4 Canonical SMILES
CC(=CCO)C=CC1C2(CCCC(C2C(C(C1(C)O)O)O)(C)C)C
4.5 lsomeric SMILES
C/C(=C\CO)/C=C/[C@@H]1[C@]2(CCCC([C@@H]2[C@H]([C@@H]([C@@]1(C)O)O)O)(C)C)C
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
