3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
75 79 0 1 0 0 0 0 0999 V2000
-7.5549 -0.1530 -0.3105 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3371 0.6444 -0.9562 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7148 2.3490 -1.6507 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7383 -0.8440 -0.1708 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0908 -0.3643 1.0633 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0961 -0.4619 -0.6011 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6800 -0.3843 -0.5766 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0912 -1.2098 0.4991 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4393 0.1850 0.6192 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0188 -2.0198 -0.8516 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9197 0.5896 1.7403 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0992 1.1122 -0.2971 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5207 -1.8717 -0.9137 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2974 -0.0786 1.5350 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6583 1.3578 -0.3296 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2972 -1.3038 0.5090 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0008 0.2705 -1.2337 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4487 1.6349 1.0116 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4120 -1.4775 2.1123 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0660 1.1540 1.3035 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2927 -1.3960 -0.4202 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1944 -0.8640 -1.9611 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6915 -0.8919 0.9845 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3981 0.0680 0.0521 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1555 2.4521 0.6399 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0947 1.8177 -1.7403 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2630 -2.7795 -1.0726 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5769 -1.2135 0.3494 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4863 -0.2709 0.0757 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7106 -0.0471 0.7594 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3421 0.9763 0.1979 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4683 1.4201 -0.8978 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6395 1.6002 0.5314 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8041 0.1593 -1.4583 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9685 -2.1430 1.0661 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3862 -2.1515 -1.8761 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2472 -2.9626 -0.3384 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7164 0.7485 2.8055 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9129 1.5783 1.2650 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6565 1.7185 -1.1024 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8230 -2.1837 -1.9195 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9671 -2.6097 -0.2374 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9982 0.6955 1.2049 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6716 -0.4861 2.4813 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6499 -1.3589 1.3926 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3457 -2.3350 0.1349 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7126 1.0256 -0.8832 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4055 -0.1506 -2.1611 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1047 0.8223 -1.5173 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0503 1.3508 1.8813 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4242 2.7310 0.9829 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4836 -1.9132 2.5653 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9954 -2.3040 1.7002 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9968 -1.0637 2.9443 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5959 1.5847 2.1836 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2848 -0.6667 -1.2337 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8254 -0.2162 -2.7635 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8750 -1.8863 -2.1847 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2838 -0.9003 -2.0230 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6336 -0.4128 1.9683 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3130 -1.7860 1.1104 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6352 3.4013 0.4730 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0377 2.1656 1.6898 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2281 2.6396 0.5029 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5954 2.7538 -2.0160 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1755 1.9990 -1.7851 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8747 1.0863 -2.5193 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1692 -3.5795 -0.3296 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4417 -2.8753 -1.7851 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1870 -2.9619 -1.6343 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7589 -1.9034 1.1718 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0645 -0.6222 1.6009 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3248 1.5389 -0.3197 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1147 1.1032 1.3833 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5028 2.6549 0.7898 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 2 0 0 0 0
2 29 1 0 0 0 0
2 32 1 0 0 0 0
3 32 2 0 0 0 0
4 5 1 0 0 0 0
4 8 1 0 0 0 0
4 10 1 0 0 0 0
4 17 1 0 0 0 0
5 9 1 0 0 0 0
5 11 1 0 0 0 0
5 19 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 13 1 0 0 0 0
6 34 1 0 0 0 0
7 12 1 0 0 0 0
7 16 1 0 0 0 0
7 22 1 0 0 0 0
8 14 1 0 0 0 0
8 21 1 0 0 0 0
8 35 1 0 0 0 0
9 20 2 0 0 0 0
10 13 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 14 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 15 1 0 0 0 0
12 18 1 0 0 0 0
12 40 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 24 1 0 0 0 0
15 25 1 0 0 0 0
15 26 1 0 0 0 0
16 23 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
18 20 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
19 52 1 0 0 0 0
19 53 1 0 0 0 0
19 54 1 0 0 0 0
20 55 1 0 0 0 0
21 27 1 0 0 0 0
21 28 1 0 0 0 0
21 56 1 0 0 0 0
22 57 1 0 0 0 0
22 58 1 0 0 0 0
22 59 1 0 0 0 0
23 24 1 0 0 0 0
23 60 1 0 0 0 0
23 61 1 0 0 0 0
25 62 1 0 0 0 0
25 63 1 0 0 0 0
25 64 1 0 0 0 0
26 65 1 0 0 0 0
26 66 1 0 0 0 0
26 67 1 0 0 0 0
27 68 1 0 0 0 0
27 69 1 0 0 0 0
27 70 1 0 0 0 0
28 29 2 0 0 0 0
28 71 1 0 0 0 0
29 30 1 0 0 0 0
30 31 2 0 0 0 0
30 72 1 0 0 0 0
31 32 1 0 0 0 0
31 33 1 0 0 0 0
33 73 1 0 0 0 0
33 74 1 0 0 0 0
33 75 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5Z)-3-methyl-5-[(2S)-2-[(5S,9S,10R,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propylidene]furan-2-one
4.2 InChl
InChI=1S/C30H42O3/c1-18(16-20-17-19(2)26(32)33-20)21-10-14-30(7)23-8-9-24-27(3,4)25(31)12-13-28(24,5)22(23)11-15-29(21,30)6/h8,16-18,21-22,24H,9-15H2,1-7H3/b20-16-/t18-,21-,22-,24-,28-,29-,30+/m1/s1
4.3 InChlKey
UYHPXELOHFWNJE-VIRGIBLWSA-N
4.4 Canonical SMILES
CC1=C/C(=C/[C@@H](C)[C@H]2CC[C@@]3([C@@]2(CC[C@@H]4C3=CC[C@H]5[C@@]4(CCC(=O)C5(C)C)C)C)C)/OC1=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
