3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 54 0 1 0 0 0 0 0999 V2000
-4.5137 0.8242 -0.5464 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0980 2.4045 -0.5153 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1504 -0.6166 0.7407 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2716 0.6599 1.0199 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6595 -0.7902 -0.7517 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9825 1.9008 0.4099 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2998 0.5409 -1.2472 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4888 -1.8629 1.3589 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3706 1.7373 -1.0549 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1801 0.4441 0.5731 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0310 -2.0818 0.9705 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1933 0.9339 2.5506 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5720 -1.1975 -1.7687 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7348 -1.9079 -0.7998 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7490 -0.8478 0.5975 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0076 1.5219 0.2026 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0966 -1.0280 0.2319 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8876 0.0518 -0.1466 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3426 1.3275 -0.1593 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3115 -0.1789 -0.5289 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4485 -1.0827 -1.7684 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1465 -0.7523 0.6313 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0730 -0.4708 1.3259 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3913 2.8149 0.5270 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9007 2.0968 0.9822 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5656 0.4559 -2.3081 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0617 -2.7730 1.1541 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5334 -1.7662 2.4519 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8837 2.6528 -1.3749 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4769 1.6447 -1.6799 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0118 -2.7841 0.1301 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4766 -2.5798 1.8069 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6895 1.8870 2.7550 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1937 0.9903 2.9948 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6323 0.1639 3.0914 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7372 -0.4960 -1.8081 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1770 -2.1958 -1.5659 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9904 -1.2396 -2.7822 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2299 -1.9307 -1.7778 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3021 -2.9005 -0.6388 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5103 -1.7550 -0.0415 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6242 2.5375 0.2038 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8956 1.6310 -0.9320 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5120 -2.0338 0.2476 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7858 0.7729 -0.7983 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5525 3.2080 -0.4664 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0880 -2.0993 -1.5777 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4972 -1.1547 -2.0768 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8776 -0.6764 -2.6108 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0781 -0.1081 1.5150 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2021 -0.8215 0.3469 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8141 -1.7551 0.9205 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 43 1 0 0 0 0
2 19 1 0 0 0 0
2 46 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 8 1 0 0 0 0
3 23 1 0 0 0 0
4 6 1 0 0 0 0
4 10 1 0 0 0 0
4 12 1 0 0 0 0
5 7 1 0 0 0 0
5 13 1 0 0 0 0
5 14 1 0 0 0 0
6 9 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 9 1 0 0 0 0
7 26 1 0 0 0 0
8 11 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 15 1 0 0 0 0
10 16 2 0 0 0 0
11 15 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 17 2 0 0 0 0
16 19 1 0 0 0 0
16 42 1 0 0 0 0
17 18 1 0 0 0 0
17 44 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
20 45 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
22 50 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-2,6-diol
4.2 InChl
InChI=1S/C20H30O2/c1-12(2)14-10-13-6-7-17-19(3,4)18(22)8-9-20(17,5)15(13)11-16(14)21/h10-12,17-18,21-22H,6-9H2,1-5H3
4.3 InChlKey
ODFCWXVQZAQDSO-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)C1=C(C=C2C(=C1)CCC3C2(CCC(C3(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
