3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 65 0 1 0 0 0 0 0999 V2000
-2.5158 1.3815 1.6364 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0125 -2.9861 0.9421 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7182 -0.6969 -0.9715 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0906 1.7613 -1.4740 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0075 -0.2073 -0.5624 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5899 1.0839 0.1158 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4519 -0.6628 -0.0816 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0769 0.6827 0.4773 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3034 0.6354 0.1043 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9520 -0.8306 0.7351 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0900 -1.2838 -0.4455 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2028 1.4662 1.3926 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7267 1.5359 1.2206 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8735 0.4761 0.1461 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0626 -1.5332 -1.2187 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4962 2.3050 -0.8282 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2740 -1.5861 0.8974 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4121 -1.5313 1.2013 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3183 -0.4292 -1.0391 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5648 -1.7555 -1.0955 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1971 0.9450 -0.5605 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5235 0.2112 -0.3377 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2707 -1.2871 -0.2159 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5243 1.8726 -0.0575 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4437 -0.0564 1.4805 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5205 0.4896 -1.4613 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0941 0.0092 -1.6369 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1378 1.1945 -0.8303 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3895 -1.0051 1.6619 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7141 -2.3028 -0.3347 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6749 -1.2841 -1.3739 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0244 0.7639 2.2016 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1416 2.4373 1.7743 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0024 2.5769 1.0110 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1704 1.3021 2.1925 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8835 -1.0539 -2.1904 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5585 -2.5063 -1.2657 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5243 2.6878 -0.9196 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8106 2.0633 -1.8480 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1095 3.1338 -0.4569 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7215 -1.3128 1.8608 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7853 -2.4191 1.0803 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3921 -1.9247 1.4664 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0453 -0.9983 2.0778 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1464 0.1079 -1.9815 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8067 -2.3796 -0.2286 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9137 -2.3324 -1.9617 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9551 0.5939 0.5951 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2112 -1.8137 -0.0084 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9105 -1.7027 -1.1656 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6150 1.8001 -0.1378 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3084 2.5439 0.7805 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1606 2.3512 -0.9737 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2040 -1.1030 1.6627 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1030 0.5250 2.3409 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5392 0.0058 1.4897 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2560 0.8957 2.0355 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8630 -3.4400 1.0693 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7373 1.5609 -1.5341 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1297 0.1639 -2.4318 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4666 -0.0316 -1.2817 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9550 -1.2270 -1.7515 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 57 1 0 0 0 0
2 17 1 0 0 0 0
2 58 1 0 0 0 0
3 19 1 0 0 0 0
3 62 1 0 0 0 0
4 21 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
5 27 1 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
6 16 1 0 0 0 0
7 9 1 0 0 0 0
7 15 1 0 0 0 0
7 18 1 0 0 0 0
8 10 1 0 0 0 0
8 21 1 0 0 0 0
9 13 1 0 0 0 0
9 14 1 0 0 0 0
9 28 1 0 0 0 0
10 11 1 0 0 0 0
10 17 1 0 0 0 0
10 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 13 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
13 35 1 0 0 0 0
14 19 1 0 0 0 0
14 24 1 0 0 0 0
14 25 1 0 0 0 0
15 20 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 23 1 0 0 0 0
17 41 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 20 1 0 0 0 0
19 45 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
22 26 1 0 0 0 0
22 48 1 0 0 0 0
23 49 1 0 0 0 0
23 50 1 0 0 0 0
24 51 1 0 0 0 0
24 52 1 0 0 0 0
24 53 1 0 0 0 0
25 54 1 0 0 0 0
25 55 1 0 0 0 0
25 56 1 0 0 0 0
26 59 1 0 0 0 0
26 60 1 0 0 0 0
26 61 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,4aR,6aS,6bR,8S,10R,10aR,11aR,11bS)-3,6b,10-trihydroxy-4,4,6a,8,11b-pentamethyl-1,2,3,4a,5,6,8,9,10,10a,11,11a-dodecahydrobenzo[a]fluoren-7-one
4.2 InChl
InChI=1S/C22H36O4/c1-12-10-14(23)13-11-16-20(4)8-7-17(24)19(2,3)15(20)6-9-21(16,5)22(13,26)18(12)25/h12-17,23-24,26H,6-11H2,1-5H3/t12-,13+,14+,15-,16+,17-,20-,21-,22-/m0/s1
4.3 InChlKey
BAEMUVUHSXFRBX-FMVSEYOSSA-N
4.4 Canonical SMILES
C[C@H]1C[C@H]([C@H]2C[C@@H]3[C@]4(CC[C@@H](C([C@@H]4CC[C@@]3([C@]2(C1=O)O)C)(C)C)O)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
