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
4.8654 0.6851 0.8099 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4184 2.7239 -0.1554 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7422 0.2263 -0.5971 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3225 -1.0383 0.1032 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4645 -0.9199 0.2656 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7620 0.3502 -0.2385 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8448 -1.1983 -0.0702 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5547 1.4585 -0.0959 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6031 -2.3282 -0.3171 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6448 0.0365 0.3929 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9115 -2.1619 -0.4620 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0344 -0.8360 0.2230 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0731 1.3125 -0.2550 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8588 0.1453 -2.1392 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4564 0.5227 0.8299 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4129 1.5230 -0.3487 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6248 0.1621 1.9290 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6527 -1.9635 1.0837 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5996 -0.9909 -1.2097 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8243 1.6726 0.0744 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0836 -0.1367 -0.0341 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0496 0.7550 0.2113 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1403 -0.9302 1.1822 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1834 -1.0150 1.3257 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0642 -1.4152 -1.1243 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1771 -2.0843 0.4892 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2580 2.3650 -0.6379 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3232 1.6479 0.9604 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0087 -2.7149 -1.2604 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8078 -3.1017 0.4346 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3885 -3.0783 -0.0990 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1454 -2.1058 -1.5315 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5438 2.2082 0.1718 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3180 1.3324 -1.3254 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8856 -0.0326 -2.4708 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5297 1.0811 -2.6072 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2436 -0.6531 -2.5646 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1353 0.5990 1.8758 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9398 2.4175 -0.7360 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6081 0.2415 2.3250 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1623 1.0508 2.2796 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0867 -0.7120 2.4040 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2761 -1.9259 2.1120 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4284 -2.9560 0.6812 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7445 -1.8803 1.1288 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1939 -0.2434 -1.8985 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6912 -0.9052 -1.2291 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3713 -1.9786 -1.6246 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3618 -1.0438 -0.5661 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1532 0.8031 -0.1105 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0644 0.5626 -0.1209 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8638 1.6850 0.7356 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 50 1 0 0 0 0
2 20 2 0 0 0 0
3 4 1 0 0 0 0
3 6 1 0 0 0 0
3 8 1 0 0 0 0
3 14 1 0 0 0 0
4 7 1 0 0 0 0
4 9 1 0 0 0 0
4 23 1 0 0 0 0
5 6 1 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
5 24 1 0 0 0 0
6 16 2 0 0 0 0
7 10 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 13 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 11 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 13 1 0 0 0 0
10 17 1 0 0 0 0
10 21 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 15 1 0 0 0 0
12 18 1 0 0 0 0
12 19 1 0 0 0 0
13 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 20 1 0 0 0 0
15 38 1 0 0 0 0
16 20 1 0 0 0 0
16 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
21 22 2 0 0 0 0
21 49 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
(2R,4bR,7R,8aR,10aR)-7-ethenyl-2-hydroxy-1,1,4b,7-tetramethyl-2,5,6,8,8a,9,10,10a-octahydrophenanthren-3-one
4.2 InChl
InChI=1S/C20H30O2/c1-6-19(4)9-10-20(5)13(12-19)7-8-14-15(20)11-16(21)17(22)18(14,2)3/h6,11,13-14,17,22H,1,7-10,12H2,2-5H3/t13-,14-,17+,19-,20-/m1/s1
4.3 InChlKey
QPBXGHPGNJJSFO-GVEXGNBASA-N
4.4 Canonical SMILES
CC1(C2CCC3CC(CCC3(C2=CC(=O)C1O)C)(C)C=C)C
4.5 lsomeric SMILES
C[C@]1(CC[C@@]2([C@@H](C1)CC[C@@H]3C2=CC(=O)[C@@H](C3(C)C)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
