3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
80 84 0 1 0 0 0 0 0999 V2000
-0.9272 -0.8122 -0.1373 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4321 0.4620 0.6957 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4637 -0.9366 0.0350 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3077 0.3021 -0.3708 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1132 0.6404 0.4116 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2666 1.7183 0.2782 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6998 -0.2244 0.0836 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7981 1.5309 0.4008 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2376 -2.1168 -0.5537 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2091 -2.0626 0.4311 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9061 -0.6578 0.6564 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4123 -0.5280 0.9782 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7139 -1.6916 -0.4122 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0360 0.7901 0.3863 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7525 1.8340 1.1328 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5332 -0.7402 -1.6432 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6341 0.2986 2.2412 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2663 -1.8503 0.6678 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3455 0.6417 -1.8800 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2192 2.0559 0.7534 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4806 0.7411 -1.1364 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9262 0.5598 -0.3615 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2836 -1.7401 0.5285 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5412 -0.5107 2.5317 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2449 -0.5704 -1.4390 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5041 -1.8134 -0.9719 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4643 1.9054 -1.4274 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3259 0.8702 -2.1473 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2068 -0.1036 0.1459 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8485 2.0079 0.1223 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6090 -1.0747 1.1169 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2009 0.8756 -0.6513 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0130 2.0151 -0.7451 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9942 2.5763 0.9051 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7096 -0.2582 1.1846 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0683 1.4560 1.4604 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2488 2.4567 0.0357 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0410 -3.0453 -0.0075 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0020 -2.2988 -1.6057 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3349 -2.9096 -0.2557 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6601 -2.3752 1.3810 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2174 -1.7955 -1.3803 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2347 -2.3375 0.3034 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9916 0.9123 0.9229 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6783 1.7218 2.2184 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2101 2.7575 0.9007 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4907 -1.0860 -1.8220 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1664 -1.3787 -2.2647 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5700 0.2715 -2.0468 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6581 0.0403 2.5180 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0142 -0.4655 2.6789 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4137 1.2356 2.7653 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8048 -2.7621 0.9024 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4046 1.0487 -2.2474 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5945 -0.2231 -2.5016 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0804 1.4210 -2.1027 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2530 2.7942 -0.0533 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7083 2.5531 1.6022 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0034 0.5684 -1.4553 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8769 -2.6931 0.8825 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2714 -1.6672 1.0071 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1917 -1.4552 2.9670 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5858 -0.3810 2.8390 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9707 0.2880 3.0088 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2273 -0.5450 -0.9479 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4481 -0.6569 -2.5142 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1102 -2.6972 -1.2036 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5555 -1.9381 -1.5032 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9834 2.8848 -1.3467 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3123 1.8914 -0.7335 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8721 1.8309 -2.4426 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6242 0.0369 -2.0811 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7711 1.8046 -2.0222 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7080 0.8716 -3.1757 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2090 -0.1796 1.2387 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0876 0.4772 -0.1499 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3353 -1.1091 -0.2664 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5183 2.0791 1.1634 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8364 2.4810 0.0673 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2041 2.6167 -0.5138 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
1 10 1 0 0 0 0
1 16 1 0 0 0 0
2 5 1 0 0 0 0
2 6 1 0 0 0 0
2 17 1 0 0 0 0
3 4 1 0 0 0 0
3 9 1 0 0 0 0
3 31 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 19 1 0 0 0 0
5 11 1 0 0 0 0
5 15 1 0 0 0 0
5 32 1 0 0 0 0
6 8 1 0 0 0 0
6 33 1 0 0 0 0
6 34 1 0 0 0 0
7 13 1 0 0 0 0
7 22 1 0 0 0 0
7 35 1 0 0 0 0
8 36 1 0 0 0 0
8 37 1 0 0 0 0
9 13 1 0 0 0 0
9 38 1 0 0 0 0
9 39 1 0 0 0 0
10 18 1 0 0 0 0
10 40 1 0 0 0 0
10 41 1 0 0 0 0
11 12 1 0 0 0 0
11 18 2 0 0 0 0
12 14 1 0 0 0 0
12 23 1 0 0 0 0
12 24 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 20 1 0 0 0 0
14 21 1 0 0 0 0
14 44 1 0 0 0 0
15 20 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
16 47 1 0 0 0 0
16 48 1 0 0 0 0
16 49 1 0 0 0 0
17 50 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
19 54 1 0 0 0 0
19 55 1 0 0 0 0
19 56 1 0 0 0 0
20 57 1 0 0 0 0
20 58 1 0 0 0 0
21 25 1 0 0 0 0
21 27 1 0 0 0 0
21 28 1 0 0 0 0
22 29 1 0 0 0 0
22 30 1 0 0 0 0
22 59 1 0 0 0 0
23 26 1 0 0 0 0
23 60 1 0 0 0 0
23 61 1 0 0 0 0
24 62 1 0 0 0 0
24 63 1 0 0 0 0
24 64 1 0 0 0 0
25 26 1 0 0 0 0
25 65 1 0 0 0 0
25 66 1 0 0 0 0
26 67 1 0 0 0 0
26 68 1 0 0 0 0
27 69 1 0 0 0 0
27 70 1 0 0 0 0
27 71 1 0 0 0 0
28 72 1 0 0 0 0
28 73 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
4. 国际命名与标识
4.1 IUPAC Name
(3R,3aR,5aR,5bR,7aR,11aS,13aS,13bR)-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysene
4.2 InChl
InChI=1S/C30H50/c1-20(2)21-10-13-25-28(21,6)18-19-29(7)23-11-12-24-26(3,4)15-9-16-27(24,5)22(23)14-17-30(25,29)8/h14,20-21,23-25H,9-13,15-19H2,1-8H3/t21-,23+,24-,25-,27-,28-,29-,30+/m1/s1
4.3 InChlKey
ZHDRLFGZQZCZKX-XFNCJXBLSA-N
4.4 Canonical SMILES
CC(C)[C@H]1CC[C@@H]2[C@@]1(CC[C@]3([C@]2(CC=C4[C@@H]3CC[C@H]5[C@@]4(CCCC5(C)C)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
