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
-7.2363 0.4484 -1.0138 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2129 -0.7482 -1.5424 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7708 -0.5624 -0.1071 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7268 -0.5718 0.5608 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4590 0.8172 0.2702 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5370 0.6669 -0.0055 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9881 0.9046 -0.0412 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1033 0.6938 0.3037 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6524 -0.3054 0.6552 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6940 -0.6939 -0.1555 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6501 -1.7653 0.3933 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6429 2.0218 -0.2240 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8030 2.0008 0.2812 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4898 -1.8862 0.2289 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1635 -1.6404 0.1190 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1500 0.0121 0.7338 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7251 2.0373 0.7110 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9871 -1.8649 0.5551 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2648 -0.7999 -0.1970 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6780 -0.7364 -1.6561 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7673 1.8052 -0.5696 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6296 -0.5114 2.1177 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1893 1.5567 0.7941 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3186 1.0597 -1.5450 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3965 1.0337 1.7852 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8104 0.3836 -1.0491 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2928 1.7494 -0.6130 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0181 -0.5698 -0.3746 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6788 -2.1186 -0.9099 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9278 -0.8455 1.1939 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5558 -1.9446 0.0233 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1708 0.3737 -0.7225 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4195 0.8840 1.3647 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5028 0.5605 -1.0987 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3284 -0.2905 1.7112 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3986 -0.7900 -1.2144 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2890 -2.7044 -0.0446 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5524 -1.8863 1.4745 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6308 2.0777 -1.3164 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1104 2.9525 0.1195 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7959 2.2260 1.3515 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3226 2.8351 -0.2003 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0299 -2.7314 0.7561 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4250 -2.1283 -0.8331 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6602 -2.4610 0.6470 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3343 -1.7971 -0.9454 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5373 -0.3485 1.6974 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3272 2.1607 1.7263 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6450 3.0079 0.2097 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3930 -2.8230 0.2157 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1500 -1.8433 1.6353 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3064 0.1498 -2.1734 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0362 -1.5678 -1.9501 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6333 -0.9961 -2.1080 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4799 2.7995 -0.2080 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3970 1.7307 -1.6007 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2234 0.4287 2.4942 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0185 -1.3188 2.5267 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5949 -0.6412 2.6039 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7338 2.0710 0.0047 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6329 1.8931 1.7389 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1744 0.1635 -2.1400 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3350 1.4223 -1.7256 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6856 1.8331 -1.9928 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3302 1.5869 1.9129 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6313 1.6769 2.2250 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4858 0.1493 2.4174 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5258 0.2246 -2.0979 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7300 2.0338 0.3503 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6550 2.5133 -1.3138 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4590 -3.0018 -0.3019 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7561 -2.1389 -1.1124 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1638 -2.2292 -1.8706 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4686 -1.6047 1.8348 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8848 0.1101 1.7169 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9914 -1.1016 1.1143 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1537 -2.3767 -0.7882 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7579 -2.6649 0.2161 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1902 -1.8855 0.9141 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9166 -0.1630 -1.3241 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8653 1.2018 -1.3703 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6959 0.7439 0.1642 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5158 1.1561 -1.6193 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7819 -1.0961 -2.2501 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 26 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 27 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,7aR,9S,11aR,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-9-ol
4.2 InChl
InChI=1S/C30H52O2/c1-25(2)21-13-18-30(8)23(28(21,6)16-14-24(25)31)10-9-22-27(5)15-11-19(26(3,4)32)20(27)12-17-29(22,30)7/h19-24,31-32H,9-18H2,1-8H3/t19-,20-,21-,22+,23+,24-,27-,28-,29+,30+/m0/s1
4.3 InChlKey
FNUXMEOWJVTJJE-DTXRQUTOSA-N
4.4 Canonical SMILES
CC1(C2CCC3(C(C2(CCC1O)C)CCC4C3(CCC5C4(CCC5C(C)(C)O)C)C)C)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(CC[C@@H](C5(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
