3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
81 85 0 1 0 0 0 0 0999 V2000
-7.0949 0.4069 -0.4820 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4321 -0.5980 0.2302 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9992 -0.3812 -0.5413 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3246 0.6952 0.0198 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8525 0.5892 0.4713 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6805 0.9269 0.0282 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4560 -0.6912 -0.2215 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1969 -1.8348 -0.3235 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1648 1.1898 -0.4013 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5964 1.9678 0.5111 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7770 2.1578 -0.1362 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6524 -1.9551 0.1427 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9812 -1.5774 -0.3094 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0191 -0.8548 -0.1359 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6269 1.8299 -0.0757 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1894 -0.8818 1.7440 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9762 -0.0888 -0.3219 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7760 -0.2854 -2.0804 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3956 -1.3534 -0.8642 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0033 0.5936 2.0117 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8960 2.0543 0.6682 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6788 0.4553 -0.6557 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1473 1.7170 0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3549 1.8822 -1.7653 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1562 0.0955 0.2936 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3240 1.5155 0.7400 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5336 -1.2273 1.2693 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4821 -2.0016 -1.0778 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2452 -0.8848 0.5547 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8147 -1.4388 -0.7528 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7447 -2.0223 1.4456 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4034 0.8237 -1.0676 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7492 0.7581 1.1102 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2698 -0.5436 -1.2991 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6674 -2.7582 -0.0591 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2354 -1.8096 -1.4154 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4689 1.9557 1.5976 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1853 2.8613 0.2825 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6394 2.4007 -1.1954 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2517 3.0343 0.3210 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0688 -2.8335 -0.3601 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7024 -2.1757 1.2118 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5720 -2.4922 -0.7546 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0994 -1.7767 0.7600 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3617 1.9924 -1.1289 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3274 2.7367 0.4627 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2736 -0.0484 2.2749 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4377 -1.7639 1.8977 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1054 -1.1155 2.2828 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3363 -1.2004 -2.4860 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7037 -0.1738 -2.6365 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1399 0.5499 -2.3775 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3767 -1.2971 -1.9575 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9899 -2.2371 -0.6405 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0244 -0.4089 2.4414 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9244 1.0793 2.3434 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2032 1.1482 2.5070 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4331 1.9465 1.6583 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8834 3.1251 0.4349 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4964 0.5389 -1.7355 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4913 1.7695 1.0531 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5977 2.5953 -0.4665 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8321 2.8434 -1.8038 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0186 1.2834 -2.6100 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4139 2.0973 -1.9568 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7096 1.5891 1.7616 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9967 2.0542 0.0646 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4598 -0.4042 1.9805 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9917 -2.0837 1.6826 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5929 -1.5102 1.2395 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1744 -2.9849 -0.7082 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0741 -1.8755 -2.0869 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5742 -2.0310 -1.1676 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0598 -0.3766 1.0867 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4661 1.2223 -0.8598 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0954 -2.0380 -1.3177 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6781 -2.0810 -0.5449 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1592 -0.6269 -1.4035 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1249 -2.7572 0.9297 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1822 -1.6400 2.3050 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6033 -2.5760 1.8446 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 75 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 8 1 0 0 0 0
2 16 1 0 0 0 0
3 6 1 0 0 0 0
3 13 1 0 0 0 0
3 18 1 0 0 0 0
4 5 1 0 0 0 0
4 10 1 0 0 0 0
4 32 1 0 0 0 0
5 7 1 0 0 0 0
5 15 1 0 0 0 0
5 20 1 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
6 33 1 0 0 0 0
7 12 1 0 0 0 0
7 14 1 0 0 0 0
7 34 1 0 0 0 0
8 12 1 0 0 0 0
8 35 1 0 0 0 0
8 36 1 0 0 0 0
9 17 1 0 0 0 0
9 21 1 0 0 0 0
9 24 1 0 0 0 0
10 11 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
13 19 1 0 0 0 0
13 43 1 0 0 0 0
13 44 1 0 0 0 0
14 22 1 0 0 0 0
14 27 1 0 0 0 0
14 28 1 0 0 0 0
15 23 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 19 1 0 0 0 0
17 25 2 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
18 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
20 56 1 0 0 0 0
20 57 1 0 0 0 0
21 26 1 0 0 0 0
21 58 1 0 0 0 0
21 59 1 0 0 0 0
22 23 1 0 0 0 0
22 60 1 0 0 0 0
23 61 1 0 0 0 0
23 62 1 0 0 0 0
24 63 1 0 0 0 0
24 64 1 0 0 0 0
24 65 1 0 0 0 0
25 26 1 0 0 0 0
25 29 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 71 1 0 0 0 0
28 72 1 0 0 0 0
28 73 1 0 0 0 0
29 30 1 0 0 0 0
29 31 1 0 0 0 0
29 74 1 0 0 0 0
30 76 1 0 0 0 0
30 77 1 0 0 0 0
30 78 1 0 0 0 0
31 79 1 0 0 0 0
31 80 1 0 0 0 0
31 81 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5aR,5bR,7aR,9S,11aR,11bR,13aS,13bR)-5a,5b,8,8,11a,13b-hexamethyl-3-propan-2-yl-1,2,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-ol
4.2 InChl
InChI=1S/C30H50O/c1-19(2)20-11-15-27(5)21(20)12-17-29(7)23(27)9-10-24-28(6)16-14-25(31)26(3,4)22(28)13-18-30(24,29)8/h19,22-25,31H,9-18H2,1-8H3/t22-,23+,24+,25-,27-,28-,29+,30+/m0/s1
4.3 InChlKey
DHBQQMHTQXHLJU-JFAFVJIASA-N
4.4 Canonical SMILES
CC(C)C1=C2CCC3(C(C2(CC1)C)CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C
4.5 lsomeric SMILES
CC(C)C1=C2CC[C@@]3([C@@H]([C@]2(CC1)C)CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)C
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
