3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
89 93 0 1 0 0 0 0 0999 V2000
-2.4146 -0.9222 -1.9863 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9042 -2.4654 2.0899 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8438 2.1174 -1.8458 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0960 0.8592 0.0224 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4585 2.6025 1.4942 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0655 -1.3694 -0.2316 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5160 -0.7905 0.3204 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7740 -0.0989 -0.7202 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2904 -0.0472 -0.8479 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3272 -0.3472 -0.9766 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7636 0.4068 -0.5156 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8750 -0.9945 0.3559 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6320 -0.7823 0.0386 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7118 -2.1647 0.8717 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4521 -1.9220 0.8858 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0291 0.6455 -1.8496 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2169 -2.3525 0.6234 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8910 -1.4637 1.2118 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4271 -0.9017 0.5534 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4036 1.0213 -1.4943 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1096 0.9881 -1.2364 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2558 -2.4142 -1.3792 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8613 1.6664 0.3869 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2338 0.2204 1.4886 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0376 -0.2987 0.5016 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5338 -1.2033 -2.2520 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2973 2.1275 0.7113 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8178 0.6189 0.6093 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7753 1.5701 0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0501 0.9578 1.3615 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9313 -1.8518 -1.0472 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2243 -1.6849 -0.5060 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8373 -1.5126 1.9208 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2941 3.3730 1.6167 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0110 2.5053 -0.6029 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8116 1.8865 0.5670 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1238 2.0208 -0.1444 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7779 0.6101 0.1175 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2112 0.6928 -1.4771 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4892 -0.3671 1.1777 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6216 -1.6873 1.8494 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2676 -3.1608 0.9975 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5165 -2.7527 0.1826 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5297 1.5893 -2.0810 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0030 0.0764 -2.7816 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4077 -3.0664 -0.1812 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6243 -2.8161 1.5273 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4622 -2.3415 1.5466 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8786 -0.8102 2.0911 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9039 0.8298 -1.9776 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4707 1.7558 -1.6759 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1415 -3.0359 -1.2384 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5639 -3.1355 -1.4286 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3227 -1.9691 -2.3729 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3274 2.5047 -0.0703 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3746 1.4921 1.3446 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0804 1.2410 1.1235 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0407 0.2551 2.2229 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3486 -0.0244 2.0763 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5304 -1.1016 1.0673 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6812 -0.1361 -0.3721 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5725 -1.2159 -2.5874 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9676 -0.8025 -3.0981 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2589 -2.2479 -2.1335 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8701 0.8939 1.6727 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2375 2.5278 -0.2624 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0013 1.7972 0.7484 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0912 1.2425 1.5610 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6071 0.7336 2.3400 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6766 -2.5719 -0.6874 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0613 -2.4435 -1.3362 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3369 -1.3871 -1.9532 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9078 -0.4614 -2.6866 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2780 -1.1531 -1.4579 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7950 -2.6764 -0.6821 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2633 -1.8356 -0.1880 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7497 -2.6043 1.9229 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2180 -1.1207 2.7355 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8825 -1.2789 2.1576 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4773 -3.1989 2.3709 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7646 4.2070 1.1431 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3146 3.7032 1.8398 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7971 3.1602 2.5696 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4909 3.3338 -1.0987 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0815 1.6956 -1.3321 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0354 2.8416 -0.4025 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9512 2.2441 -1.2002 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6935 2.8432 0.2974 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7006 1.0990 -0.0347 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 73 1 0 0 0 0
2 15 1 0 0 0 0
2 80 1 0 0 0 0
3 20 2 0 0 0 0
4 28 1 0 0 0 0
4 36 1 0 0 0 0
5 36 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 14 1 0 0 0 0
6 22 1 0 0 0 0
7 9 1 0 0 0 0
7 15 1 0 0 0 0
7 24 1 0 0 0 0
8 10 1 0 0 0 0
8 16 1 0 0 0 0
8 38 1 0 0 0 0
9 11 1 0 0 0 0
9 20 1 0 0 0 0
10 12 1 0 0 0 0
10 21 1 0 0 0 0
10 26 1 0 0 0 0
11 13 1 0 0 0 0
11 23 1 0 0 0 0
11 39 1 0 0 0 0
12 17 1 0 0 0 0
12 19 1 0 0 0 0
12 40 1 0 0 0 0
13 18 1 0 0 0 0
13 25 1 0 0 0 0
13 31 1 0 0 0 0
14 17 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 18 1 0 0 0 0
15 43 1 0 0 0 0
16 20 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
19 28 1 0 0 0 0
19 32 1 0 0 0 0
19 33 1 0 0 0 0
21 29 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
23 27 1 0 0 0 0
23 55 1 0 0 0 0
23 56 1 0 0 0 0
24 57 1 0 0 0 0
24 58 1 0 0 0 0
24 59 1 0 0 0 0
25 30 1 0 0 0 0
25 60 1 0 0 0 0
25 61 1 0 0 0 0
26 62 1 0 0 0 0
26 63 1 0 0 0 0
26 64 1 0 0 0 0
27 30 1 0 0 0 0
27 34 1 0 0 0 0
27 35 1 0 0 0 0
28 29 1 0 0 0 0
28 65 1 0 0 0 0
29 66 1 0 0 0 0
29 67 1 0 0 0 0
30 68 1 0 0 0 0
30 69 1 0 0 0 0
31 70 1 0 0 0 0
31 71 1 0 0 0 0
31 72 1 0 0 0 0
32 74 1 0 0 0 0
32 75 1 0 0 0 0
32 76 1 0 0 0 0
33 77 1 0 0 0 0
33 78 1 0 0 0 0
33 79 1 0 0 0 0
34 81 1 0 0 0 0
34 82 1 0 0 0 0
34 83 1 0 0 0 0
35 84 1 0 0 0 0
35 85 1 0 0 0 0
35 86 1 0 0 0 0
36 37 1 0 0 0 0
37 87 1 0 0 0 0
37 88 1 0 0 0 0
37 89 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(3S,4aR,6aR,6aS,6bR,7S,8aR,12aR,14aR,14bR)-6a,7-dihydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-13-oxo-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate
4.2 InChl
InChI=1S/C32H52O5/c1-19(33)37-25-11-12-29(7)20(27(25,4)5)10-13-30(8)21(29)16-23(34)32(36)22-17-26(2,3)14-15-28(22,6)18-24(35)31(30,32)9/h20-22,24-25,35-36H,10-18H2,1-9H3/t20-,21+,22+,24-,25-,28+,29-,30+,31-,32+/m0/s1
4.3 InChlKey
KHSRLAHIQUDPFJ-VWPWYMCRSA-N
4.4 Canonical SMILES
CC(=O)OC1CCC2(C(C1(C)C)CCC3(C2CC(=O)C4(C3(C(CC5(C4CC(CC5)(C)C)C)O)C)O)C)C
4.5 lsomeric SMILES
CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]3([C@@H]2CC(=O)[C@]4([C@]3([C@H](C[C@@]5([C@H]4CC(CC5)(C)C)C)O)C)O)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
