3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 51 0 1 0 0 0 0 0999 V2000
-5.1275 0.0625 1.2555 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0974 -0.6955 -0.5649 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9948 0.5514 -0.8070 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4400 -0.3444 -0.6563 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5154 0.1636 -0.8512 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7763 0.8188 0.3198 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0034 -0.8186 0.2510 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5224 -1.3593 0.7605 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5992 1.6994 0.1520 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9613 -1.8496 0.6977 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8892 2.0440 0.0867 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3370 -1.5540 -0.2617 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4533 1.3793 -0.6846 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2592 1.2083 0.2886 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7606 0.0225 -2.1340 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4373 0.1584 1.3165 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8335 -1.2465 -0.2754 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2598 -1.5979 -0.2076 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7180 1.3579 0.7899 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1388 -0.0002 0.5247 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3090 -1.4196 -1.3656 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7896 0.9311 -1.8163 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6864 -0.2881 -1.8386 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5734 0.4659 1.3416 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0925 -2.2398 0.9686 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3978 -0.6851 1.6132 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1456 2.6158 -0.0912 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8548 1.4493 1.1867 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2377 -2.2664 1.6752 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9774 -2.6982 -0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1063 2.8056 0.8462 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1161 2.5067 -0.8810 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1013 -1.8769 0.7584 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1339 -2.4078 -0.9194 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0115 2.3167 -1.0280 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3936 1.2398 -1.2299 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5464 1.6664 -0.6632 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4640 1.9390 1.0801 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2063 0.8955 -2.4863 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5103 -0.8125 -2.7987 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8170 0.2522 -2.2956 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5849 -0.0980 2.3560 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3778 -2.0879 0.1680 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2140 -1.1110 -1.2919 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0842 -0.9385 -0.5016 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6337 -2.2468 0.5938 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0306 -2.2325 -1.0716 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1046 2.1974 1.3483 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 2 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 8 1 0 0 0 0
2 21 1 0 0 0 0
3 5 1 0 0 0 0
3 9 1 0 0 0 0
3 22 1 0 0 0 0
4 6 1 0 0 0 0
4 12 1 0 0 0 0
4 15 1 0 0 0 0
5 7 1 0 0 0 0
5 13 1 0 0 0 0
5 23 1 0 0 0 0
6 11 1 0 0 0 0
6 14 1 0 0 0 0
6 24 1 0 0 0 0
7 10 1 0 0 0 0
7 16 1 0 0 0 0
7 18 1 0 0 0 0
8 10 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 11 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 17 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 19 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 20 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 19 2 0 0 0 0
16 42 1 0 0 0 0
17 20 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
19 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5S,8R,9R,10S,13R,14R)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one
4.2 InChl
InChI=1S/C19H28O/c1-18-9-3-4-16(18)15-6-5-13-12-14(20)7-11-19(13,2)17(15)8-10-18/h3,9,13,15-17H,4-8,10-12H2,1-2H3/t13-,15-,16+,17+,18-,19-/m0/s1
4.3 InChlKey
HFVMLYAGWXSTQI-OHWFHFMLSA-N
4.4 Canonical SMILES
C[C@]12CC[C@@H]3[C@H]([C@H]1CC=C2)CC[C@@H]4[C@@]3(CCC(=O)C4)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
