3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
91 95 0 1 0 0 0 0 0999 V2000
-8.0924 -0.6846 0.7208 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0641 0.5454 -1.2054 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1059 0.7175 0.2638 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5528 0.5963 -0.4985 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6778 -0.6429 0.0312 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3338 -0.6455 0.1012 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1845 -0.6217 0.4463 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8717 -0.7826 -0.3059 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8305 0.5743 -0.2903 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5644 0.5971 0.0140 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7413 1.9320 -0.2632 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1060 -1.8559 0.5563 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5130 -1.9517 -0.0415 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4045 1.8844 -0.3112 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2368 1.9124 0.1165 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3446 0.3382 -0.2490 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0295 -1.7589 -0.1740 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8728 1.7557 -0.7312 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1377 0.6159 -0.0539 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3136 0.9904 1.7872 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5348 -1.8683 0.5997 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3462 0.4362 -2.0375 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4688 -1.2022 -0.1964 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4189 -0.6555 1.9755 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0446 -1.2382 -1.7752 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6776 -0.5363 0.8435 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0605 -1.8968 0.5404 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1030 1.0424 0.8688 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.6681 1.9540 0.5349 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7054 0.5294 -1.4844 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4689 0.3840 1.1307 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2998 2.5209 0.5166 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1955 -0.0485 -0.1364 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0618 -1.2903 -0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7799 -1.6467 -1.2912 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7168 -0.7860 -1.0560 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3835 -0.4647 1.1833 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5776 0.4685 -1.3607 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3477 0.7814 1.0802 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3035 2.8767 0.0827 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7110 1.9736 -1.3544 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1930 -1.8349 1.6465 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4323 -2.7800 0.3137 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4208 -2.2480 -1.0903 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0200 -2.7797 0.4637 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9542 2.7182 -0.8642 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4228 2.1955 0.7352 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7150 2.7200 -0.4482 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3676 2.1276 1.1796 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7267 0.6751 -1.2208 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7094 -1.9717 -1.2019 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9666 -2.6970 0.3878 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3505 2.7099 -0.4876 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9601 1.6519 -1.8154 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9531 1.8554 1.9728 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6128 1.2492 2.2957 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7449 0.1466 2.3282 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2404 -1.7033 1.6447 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1716 -2.8668 0.3294 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8661 -0.5024 -2.3190 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7520 1.2478 -2.4628 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2815 0.4772 -2.5931 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9772 -1.5864 0.6894 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0001 -1.5918 -1.0720 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3420 0.3223 2.4480 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4177 -1.0215 2.2366 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7260 -1.3337 2.4798 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1367 -0.4051 -2.4733 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9370 -1.8513 -1.9232 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2183 -1.8648 -2.1177 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4742 -0.2908 1.8944 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4293 -2.6310 1.2689 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4152 -2.2702 -0.4265 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5511 1.0086 1.8135 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7562 1.9265 0.6653 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4538 2.8051 -0.1191 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2266 2.1587 1.5166 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7839 0.7291 -1.4922 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5767 -0.4555 -1.9340 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2438 1.2683 -2.1468 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1375 1.0572 1.6799 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3385 -0.4899 1.7789 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5706 2.6722 -0.5331 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4157 3.1212 0.7337 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0984 2.9627 1.1242 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3752 -1.3645 1.3559 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4253 -2.1270 0.3027 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7986 -1.1054 0.7866 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0651 -1.8503 -2.0955 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3980 -2.5385 -1.1493 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4293 -0.8282 -1.6189 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
1 86 1 0 0 0 0
2 33 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 11 1 0 0 0 0
3 20 1 0 0 0 0
4 6 1 0 0 0 0
4 14 1 0 0 0 0
4 22 1 0 0 0 0
5 7 1 0 0 0 0
5 12 1 0 0 0 0
5 36 1 0 0 0 0
6 8 1 0 0 0 0
6 13 1 0 0 0 0
6 37 1 0 0 0 0
7 9 1 0 0 0 0
7 17 1 0 0 0 0
7 24 1 0 0 0 0
8 10 1 0 0 0 0
8 21 1 0 0 0 0
8 25 1 0 0 0 0
9 15 1 0 0 0 0
9 16 1 0 0 0 0
9 38 1 0 0 0 0
10 18 1 0 0 0 0
10 19 1 0 0 0 0
10 39 1 0 0 0 0
11 15 1 0 0 0 0
11 40 1 0 0 0 0
11 41 1 0 0 0 0
12 13 1 0 0 0 0
12 42 1 0 0 0 0
12 43 1 0 0 0 0
13 44 1 0 0 0 0
13 45 1 0 0 0 0
14 18 1 0 0 0 0
14 46 1 0 0 0 0
14 47 1 0 0 0 0
15 48 1 0 0 0 0
15 49 1 0 0 0 0
16 23 1 0 0 0 0
16 28 1 0 0 0 0
16 50 1 0 0 0 0
17 23 1 0 0 0 0
17 51 1 0 0 0 0
17 52 1 0 0 0 0
18 53 1 0 0 0 0
18 54 1 0 0 0 0
19 26 1 0 0 0 0
19 29 1 0 0 0 0
19 30 1 0 0 0 0
20 55 1 0 0 0 0
20 56 1 0 0 0 0
20 57 1 0 0 0 0
21 27 1 0 0 0 0
21 58 1 0 0 0 0
21 59 1 0 0 0 0
22 60 1 0 0 0 0
22 61 1 0 0 0 0
22 62 1 0 0 0 0
23 63 1 0 0 0 0
23 64 1 0 0 0 0
24 65 1 0 0 0 0
24 66 1 0 0 0 0
24 67 1 0 0 0 0
25 68 1 0 0 0 0
25 69 1 0 0 0 0
25 70 1 0 0 0 0
26 27 1 0 0 0 0
26 71 1 0 0 0 0
27 72 1 0 0 0 0
27 73 1 0 0 0 0
28 31 1 0 0 0 0
28 32 1 0 0 0 0
28 74 1 0 0 0 0
29 75 1 0 0 0 0
29 76 1 0 0 0 0
29 77 1 0 0 0 0
30 78 1 0 0 0 0
30 79 1 0 0 0 0
30 80 1 0 0 0 0
31 33 1 0 0 0 0
31 81 1 0 0 0 0
31 82 1 0 0 0 0
32 83 1 0 0 0 0
32 84 1 0 0 0 0
32 85 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
34 87 1 0 0 0 0
34 88 1 0 0 0 0
35 89 1 0 0 0 0
35 90 1 0 0 0 0
35 91 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5R)-5-[(3R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-9-hydroxy-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]hexan-3-one
4.2 InChl
InChI=1S/C33H56O2/c1-9-22(34)20-21(2)23-12-16-30(5)24(23)13-18-32(7)26(30)10-11-27-31(6)17-15-28(35)29(3,4)25(31)14-19-33(27,32)8/h21,23-28,35H,9-20H2,1-8H3/t21-,23-,24+,25+,26-,27-,28+,30+,31+,32-,33-/m1/s1
4.3 InChlKey
NPKSKOQLFDVBRU-JAALQSAMSA-N
4.4 Canonical SMILES
CCC(=O)C[C@@H](C)[C@H]1CC[C@]2([C@H]1CC[C@@]3([C@@H]2CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)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
