3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
85 89 0 1 0 0 0 0 0999 V2000
3.5266 -3.1015 -0.8266 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1734 1.3294 -0.2910 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1102 0.8702 1.2079 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4160 -2.7170 1.4322 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3393 -0.3884 -2.6395 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7857 -0.8352 0.2771 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4811 0.5698 0.4543 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0371 0.5770 0.8119 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6777 -0.6072 -0.4240 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7570 -0.3552 -0.2312 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6868 -1.7579 -0.5905 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4730 0.4767 0.3224 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0008 0.5416 0.2166 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7243 -0.8373 0.1312 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1641 -1.7783 -0.1900 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3283 -0.2878 -0.2547 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4782 -1.9403 -0.4595 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6190 1.5037 1.3297 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5806 2.0260 0.6180 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9554 -1.7904 -0.8322 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6015 -1.5372 1.6566 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8556 1.3955 1.0917 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7555 1.2028 -0.3963 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3160 0.1721 2.2815 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5332 -0.1231 -1.8985 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4730 1.4802 -0.9095 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1043 2.1318 0.6236 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1846 -0.6734 -0.4116 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9747 1.8669 -0.7785 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8223 0.7029 -0.1781 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7912 -1.4614 1.5507 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8661 -1.0353 -1.5076 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0035 -0.9584 0.9587 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4961 2.1814 -2.2002 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1066 3.1577 0.0552 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4583 1.0285 -0.5430 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4471 0.0551 -1.2049 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3043 -2.7857 -0.5787 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6661 -1.4422 -1.6371 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3473 1.0089 1.1513 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6705 -2.4359 -0.9017 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2878 -2.2486 0.7888 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0064 -2.6369 -1.1656 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4410 -2.4647 0.4980 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7773 1.3211 2.3954 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9083 2.5444 1.1434 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2198 2.4293 -0.3376 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1871 2.6874 1.3995 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0384 -1.4251 -1.8615 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5190 -1.5824 2.2374 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3011 -2.5837 1.5407 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1498 -1.0474 2.2823 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4552 2.1429 1.6081 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4775 1.5954 -1.3823 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4661 -0.9010 2.4099 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5178 0.4721 2.9623 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2115 0.6487 2.6865 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0431 0.8012 -1.9896 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4977 0.0811 -2.3671 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0665 -0.8797 -2.5359 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3179 0.9881 -1.8758 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8582 2.3895 -0.9389 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5159 1.9481 1.6218 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3925 3.1670 0.3979 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1852 -0.8412 -1.4972 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8444 -1.4463 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8057 0.7011 -0.6658 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8092 -1.5841 2.0173 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3935 -0.8459 2.2258 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9582 -0.9828 -1.5699 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6118 -2.0986 -1.5289 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8791 -0.3922 1.8818 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0854 -1.0551 0.8069 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6182 -1.9695 1.1242 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0483 -3.6346 -1.4843 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5354 2.5282 -2.1727 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4584 1.2960 -2.8447 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8973 2.9663 -2.6765 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1571 3.4492 0.1661 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5810 3.9934 -0.4210 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6822 3.0348 1.0573 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5652 1.0039 -1.1182 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6709 0.1261 1.4860 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7501 -3.3565 1.1286 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4918 -0.8110 -2.8589 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 75 1 0 0 0 0
2 23 1 0 0 0 0
2 82 1 0 0 0 0
3 30 1 0 0 0 0
3 83 1 0 0 0 0
4 31 1 0 0 0 0
4 84 1 0 0 0 0
5 32 1 0 0 0 0
5 85 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
6 21 1 0 0 0 0
7 8 1 0 0 0 0
7 18 1 0 0 0 0
7 36 1 0 0 0 0
8 10 1 0 0 0 0
8 19 1 0 0 0 0
8 24 1 0 0 0 0
9 12 1 0 0 0 0
9 17 1 0 0 0 0
9 25 1 0 0 0 0
10 15 1 0 0 0 0
10 16 1 0 0 0 0
10 37 1 0 0 0 0
11 15 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 13 1 0 0 0 0
12 22 2 0 0 0 0
13 14 1 0 0 0 0
13 26 1 0 0 0 0
13 40 1 0 0 0 0
14 20 1 0 0 0 0
14 28 1 0 0 0 0
14 31 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 23 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
17 20 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 22 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 27 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
20 49 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
22 53 1 0 0 0 0
23 27 1 0 0 0 0
23 54 1 0 0 0 0
24 55 1 0 0 0 0
24 56 1 0 0 0 0
24 57 1 0 0 0 0
25 58 1 0 0 0 0
25 59 1 0 0 0 0
25 60 1 0 0 0 0
26 29 1 0 0 0 0
26 61 1 0 0 0 0
26 62 1 0 0 0 0
27 63 1 0 0 0 0
27 64 1 0 0 0 0
28 30 1 0 0 0 0
28 65 1 0 0 0 0
28 66 1 0 0 0 0
29 30 1 0 0 0 0
29 34 1 0 0 0 0
29 35 1 0 0 0 0
30 67 1 0 0 0 0
31 68 1 0 0 0 0
31 69 1 0 0 0 0
32 70 1 0 0 0 0
32 71 1 0 0 0 0
33 72 1 0 0 0 0
33 73 1 0 0 0 0
33 74 1 0 0 0 0
34 76 1 0 0 0 0
34 77 1 0 0 0 0
34 78 1 0 0 0 0
35 79 1 0 0 0 0
35 80 1 0 0 0 0
35 81 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,4aS,5S,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-4a,9-bis(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-3,5,10-triol
4.2 InChl
InChI=1S/C30H50O5/c1-25(2)13-19-18-7-8-21-26(3)11-10-22(33)27(4,16-31)20(26)9-12-28(21,5)29(18,6)14-24(35)30(19,17-32)15-23(25)34/h7,19-24,31-35H,8-17H2,1-6H3/t19-,20+,21+,22-,23-,24-,26-,27-,28+,29+,30+/m0/s1
4.3 InChlKey
SIBYGGBNBRCVQI-DGNDGBPUSA-N
4.4 Canonical SMILES
CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CC(C2(CC1O)CO)O)C)C)(C)CO)O)C)C
4.5 lsomeric SMILES
C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@@H]([C@@]5([C@H]4CC([C@H](C5)O)(C)C)CO)O)C)C)(C)CO)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
