3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
64 66 0 1 0 0 0 0 0999 V2000
-2.4719 -3.1030 0.4830 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1749 -0.0856 0.6187 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8211 -0.8142 0.6948 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2820 0.4595 -0.0272 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6674 -0.3427 0.0434 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1488 0.1946 -0.5075 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6282 -1.3283 1.3918 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8446 -1.2172 1.8329 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2908 0.9832 -1.0766 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2041 -0.4943 1.3165 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6922 1.2807 -0.4853 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5686 -1.1868 -1.2751 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2137 0.0626 0.3082 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2160 1.1182 1.6077 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3991 1.0006 -0.2486 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9689 -2.0224 -0.2666 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4588 0.0828 -1.8126 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7568 -0.4349 -2.3399 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5462 -1.0955 1.0746 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9043 -1.6316 -1.8881 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6660 1.5752 -1.6433 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6506 2.5298 0.4182 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9692 1.5743 1.0315 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6677 2.8949 0.7494 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2185 1.2702 0.7036 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2230 -1.5034 2.2965 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7369 -2.2316 0.7807 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1448 -2.1636 2.2994 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9072 -0.4774 2.6412 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8921 1.8960 -1.5400 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4008 0.2538 -1.8886 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0776 0.2408 2.1219 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6353 -1.3786 1.8014 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0292 -2.1149 -1.0399 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4993 -0.7371 -0.3862 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1345 0.3311 0.8422 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8258 0.8872 2.4852 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2386 1.3059 2.0639 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4588 2.0697 1.1274 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7311 1.7214 -0.7340 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2327 0.8516 -0.9421 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2854 0.2827 -2.5768 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0141 -2.3250 -0.7059 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6607 -1.8235 -1.0889 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5412 -1.1225 -3.1677 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3275 0.3976 -2.7679 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4653 -0.6979 2.0912 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6043 -1.1139 0.7896 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2391 -2.1468 1.1381 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4941 -2.2274 -1.1861 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5147 -0.7913 -2.2288 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7208 -2.2669 -2.7626 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3346 2.4405 -2.2283 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6734 1.7897 -1.2689 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7413 0.7217 -2.3265 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2753 3.3997 -0.1328 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0114 2.3960 1.2951 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6527 2.7804 0.7853 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7746 0.9379 1.4154 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3350 1.7787 1.8782 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5614 -3.8588 -0.1220 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1414 3.2794 1.6589 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4486 2.7791 -0.0096 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9542 3.6473 0.3976 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 61 1 0 0 0 0
2 5 1 0 0 0 0
2 6 1 0 0 0 0
2 7 1 0 0 0 0
2 14 1 0 0 0 0
3 4 1 0 0 0 0
3 8 1 0 0 0 0
3 10 1 0 0 0 0
3 16 1 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
4 25 1 0 0 0 0
5 12 1 0 0 0 0
5 15 1 0 0 0 0
5 19 1 0 0 0 0
6 17 2 0 0 0 0
7 8 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 11 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 13 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 13 1 0 0 0 0
11 21 1 0 0 0 0
11 22 1 0 0 0 0
12 18 1 0 0 0 0
12 20 1 0 0 0 0
12 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 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 23 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 18 1 0 0 0 0
17 42 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 50 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 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 56 1 0 0 0 0
22 57 1 0 0 0 0
22 58 1 0 0 0 0
23 24 1 0 0 0 0
23 59 1 0 0 0 0
23 60 1 0 0 0 0
24 62 1 0 0 0 0
24 63 1 0 0 0 0
24 64 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1R,2R,4bR,8aS,10aS)-1,2,6,6,10a-pentamethyl-1-propyl-2,3,4b,5,7,8,9,10-octahydrophenanthren-8a-yl]methanol
4.2 InChl
InChI=1S/C23H40O/c1-7-10-21(5)17(2)8-9-18-19-15-20(3,4)11-13-23(19,16-24)14-12-22(18,21)6/h9,17,19,24H,7-8,10-16H2,1-6H3/t17-,19-,21-,22-,23-/m1/s1
4.3 InChlKey
HFWWPLGQXNNDTF-SNMSFFHYSA-N
4.4 Canonical SMILES
CCC[C@@]1([C@@H](CC=C2[C@]1(CC[C@@]3([C@@H]2CC(CC3)(C)C)CO)C)C)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
