3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
84 88 0 1 0 0 0 0 0999 V2000
5.0877 -1.2463 -2.2801 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1245 0.5100 -1.6427 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7026 0.5639 -0.1500 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7941 0.6801 0.5139 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3908 -0.7455 0.4295 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6016 -0.6315 0.1535 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9155 -0.8871 0.1174 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1703 -0.6305 0.4364 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5923 0.4107 0.6163 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7855 0.6856 -0.1524 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5891 1.8233 0.1627 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5650 -2.0104 0.1437 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8714 -1.8982 0.6628 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5674 1.9154 -0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0997 1.6539 -0.1057 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0898 0.1012 0.7226 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6582 -1.8971 1.0230 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0519 1.9455 0.3455 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3544 0.7937 -0.0627 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6049 0.5035 -1.7071 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7999 -1.8591 -0.3205 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6864 0.8729 2.0585 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1250 -1.4170 1.0141 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2263 -1.2684 -1.3496 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4944 -0.8152 1.9381 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1986 -1.6410 -0.9135 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0254 -0.6048 -0.1625 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9447 0.5051 -0.4717 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8613 1.4784 1.2266 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8600 1.6737 -1.2381 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0895 -0.4860 -0.6886 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4923 1.9212 -0.2924 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3658 -0.6398 1.5213 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5542 -0.6957 -0.9424 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2825 0.5551 1.6667 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5575 0.6402 -1.2297 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2252 2.6907 -0.4021 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5033 2.0972 1.2168 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5350 -2.2375 -0.9259 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0349 -2.8769 0.6241 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8463 -1.9221 1.7566 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4070 -2.8023 0.3540 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0977 2.8401 0.3304 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5358 1.9637 -1.1168 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6038 2.5413 0.2909 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2607 1.6520 -1.1830 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4911 0.6006 1.6160 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2732 -1.8636 2.0501 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5685 -2.9318 0.6750 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4863 2.8385 -0.1186 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1743 2.0803 1.4236 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0438 1.2771 -2.1195 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5563 0.7013 -2.1967 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2403 -0.4538 -2.0837 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1380 -2.1787 -1.1353 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8485 -2.7118 0.3702 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2379 0.0244 2.5771 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1083 1.7616 2.3223 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6510 1.0386 2.5323 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6573 -2.0471 0.3042 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5801 -1.6098 1.9930 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0804 -0.4711 -2.0712 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2381 -1.6620 -1.4854 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5825 -2.0951 -1.6686 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3979 0.1033 2.5149 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5196 -1.1606 2.0966 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8618 -1.5729 2.4074 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7386 -2.5951 -0.9136 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0038 -0.5062 -0.6514 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2406 -0.9976 0.8380 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5302 0.9613 2.1298 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9578 1.4947 1.2506 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5278 2.5192 1.2957 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9538 1.7481 -1.2348 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5625 1.2677 -2.2097 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4689 2.6946 -1.1759 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8289 -0.0498 -1.3735 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7726 -1.4005 -1.2005 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6254 -0.7215 0.2369 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0803 2.2234 -1.1674 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6991 2.6662 -0.1994 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1388 1.9935 0.5888 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6330 -1.9607 -2.7579 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6851 0.7445 -2.4019 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
1 83 1 0 0 0 0
2 28 1 0 0 0 0
2 84 1 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 33 1 0 0 0 0
6 8 1 0 0 0 0
6 13 1 0 0 0 0
6 34 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 35 1 0 0 0 0
10 18 1 0 0 0 0
10 19 1 0 0 0 0
10 36 1 0 0 0 0
11 15 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 13 1 0 0 0 0
12 39 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 18 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
16 23 1 0 0 0 0
16 28 1 0 0 0 0
16 47 1 0 0 0 0
17 23 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
19 27 1 0 0 0 0
19 29 1 0 0 0 0
19 30 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
20 54 1 0 0 0 0
21 26 1 0 0 0 0
21 55 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 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 65 1 0 0 0 0
25 66 1 0 0 0 0
25 67 1 0 0 0 0
26 27 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
28 31 1 0 0 0 0
28 32 1 0 0 0 0
29 71 1 0 0 0 0
29 72 1 0 0 0 0
29 73 1 0 0 0 0
30 74 1 0 0 0 0
30 75 1 0 0 0 0
30 76 1 0 0 0 0
31 77 1 0 0 0 0
31 78 1 0 0 0 0
31 79 1 0 0 0 0
32 80 1 0 0 0 0
32 81 1 0 0 0 0
32 82 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,3aS,5aR,5bR,7aS,10S,11aS,11bR,13aR,13bS)-3-(2-hydroxypropan-2-yl)-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-10-ol
4.2 InChl
InChI=1S/C30H52O2/c1-25(2)17-19(31)18-28(6)22(25)13-16-30(8)24(28)10-9-23-27(5)14-11-20(26(3,4)32)21(27)12-15-29(23,30)7/h19-24,31-32H,9-18H2,1-8H3/t19-,20-,21-,22-,23+,24+,27-,28-,29+,30+/m0/s1
4.3 InChlKey
NOFOTGSUDLACTL-KHYZIMLESA-N
4.4 Canonical SMILES
CC1(CC(CC2(C1CCC3(C2CCC4C3(CCC5C4(CCC5C(C)(C)O)C)C)C)C)O)C
4.5 lsomeric SMILES
C[C@]12CC[C@@H]([C@@H]1CC[C@@]3([C@@H]2CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H](CC5(C)C)O)C)C)C)C(C)(C)O
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
