3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
84 89 0 1 0 0 0 0 0999 V2000
-3.5869 -2.7404 1.3219 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4836 0.4841 -0.8817 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9308 1.4696 -0.7465 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1535 1.9582 -0.1580 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9647 3.5202 0.2978 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9727 -0.2215 -1.8368 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7205 -0.6868 1.7067 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0125 1.5451 -0.8521 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0624 -1.5029 0.8118 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7240 -1.8054 0.0812 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1809 -0.5932 -0.7314 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1432 -0.8535 -0.0989 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1759 -0.9160 -1.4709 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2176 -1.4619 -0.4414 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2787 -0.0498 -1.6662 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5453 0.3278 -0.9001 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1832 -0.3785 0.9576 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6561 -2.3577 1.0460 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9577 -0.5208 1.9969 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6689 -2.6562 0.3524 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3378 0.1382 2.1312 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7879 0.3363 -2.1666 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7356 -0.3687 0.5242 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7971 -1.8575 -1.0698 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0358 -1.9660 -2.5935 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2745 1.4135 -1.1990 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2854 0.8550 -0.2030 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2031 0.6055 0.4821 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1459 0.2805 -0.6075 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4012 1.8395 0.9376 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6258 0.6385 -0.0410 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.5049 2.4001 0.1567 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6730 -0.3979 -0.4517 C 0 0 2 0 0 0 0 0 0 0 0 0
6.9527 -0.2410 0.3742 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2960 2.2270 0.6642 C 0 0 2 0 0 0 0 0 0 0 0 0
7.4279 1.2170 0.4119 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8978 2.3540 2.1333 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2777 -2.0344 1.7285 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9377 -2.6197 -0.6233 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9723 0.2067 -0.0115 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0924 -1.8273 -0.9989 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5310 -0.7858 -2.4367 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9308 0.8477 -2.1865 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3031 1.1664 -0.2353 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2784 0.7193 -1.6158 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7392 -1.2516 1.3305 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4844 -1.6535 1.8672 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0094 -3.2864 1.5084 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6901 -1.0234 2.9329 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2107 0.2595 1.8187 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5361 -3.5142 -0.3173 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4036 -2.9760 1.1018 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1802 1.2207 2.1362 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8039 -0.1241 3.0881 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6444 0.0208 -2.7792 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0810 0.7808 -2.8749 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9359 -0.0381 1.1959 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5099 -0.8125 1.1613 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3293 -1.3753 -1.8914 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4978 -2.5268 -0.5589 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0406 -2.4937 -1.5421 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9232 -2.2629 -3.0347 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6473 -1.5639 -3.4083 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5197 -2.8792 -2.2392 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4248 1.8553 -0.6674 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7422 2.2158 -1.7825 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5000 1.6512 0.5227 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0441 -3.0185 2.0780 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8038 -0.5569 -0.3594 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6663 0.1152 -1.5705 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9027 2.3824 1.7204 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3452 0.4510 1.0013 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2350 -1.3971 -0.3888 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7498 -0.8520 -0.0705 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6455 3.2170 0.3451 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2082 1.3488 1.1708 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1344 -0.2780 -2.3268 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7455 2.6928 2.7371 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5355 1.4150 2.5585 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0837 3.0791 2.2409 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7705 0.9513 -0.9873 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7983 -2.6596 0.9956 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1928 -2.0911 1.6012 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4977 -2.4361 2.7226 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 68 1 0 0 0 0
2 27 1 0 0 0 0
2 31 1 0 0 0 0
3 29 1 0 0 0 0
3 32 1 0 0 0 0
4 31 1 0 0 0 0
4 35 1 0 0 0 0
5 32 2 0 0 0 0
6 33 1 0 0 0 0
6 77 1 0 0 0 0
7 34 1 0 0 0 0
7 38 1 0 0 0 0
8 36 1 0 0 0 0
8 81 1 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 19 1 0 0 0 0
10 11 1 0 0 0 0
10 18 1 0 0 0 0
10 39 1 0 0 0 0
11 13 1 0 0 0 0
11 15 1 0 0 0 0
11 40 1 0 0 0 0
12 16 1 0 0 0 0
12 17 1 0 0 0 0
12 24 1 0 0 0 0
13 14 1 0 0 0 0
13 22 1 0 0 0 0
13 25 1 0 0 0 0
14 20 1 0 0 0 0
14 23 1 0 0 0 0
14 41 1 0 0 0 0
15 16 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 21 1 0 0 0 0
17 28 1 0 0 0 0
17 46 1 0 0 0 0
18 20 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
19 21 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
22 26 1 0 0 0 0
22 55 1 0 0 0 0
22 56 1 0 0 0 0
23 27 1 0 0 0 0
23 57 1 0 0 0 0
23 58 1 0 0 0 0
24 59 1 0 0 0 0
24 60 1 0 0 0 0
24 61 1 0 0 0 0
25 62 1 0 0 0 0
25 63 1 0 0 0 0
25 64 1 0 0 0 0
26 27 1 0 0 0 0
26 65 1 0 0 0 0
26 66 1 0 0 0 0
27 67 1 0 0 0 0
28 29 1 0 0 0 0
28 30 2 0 0 0 0
29 69 1 0 0 0 0
29 70 1 0 0 0 0
30 32 1 0 0 0 0
30 71 1 0 0 0 0
31 33 1 0 0 0 0
31 72 1 0 0 0 0
33 34 1 0 0 0 0
33 73 1 0 0 0 0
34 36 1 0 0 0 0
34 74 1 0 0 0 0
35 36 1 0 0 0 0
35 37 1 0 0 0 0
35 75 1 0 0 0 0
36 76 1 0 0 0 0
37 78 1 0 0 0 0
37 79 1 0 0 0 0
37 80 1 0 0 0 0
38 82 1 0 0 0 0
38 83 1 0 0 0 0
38 84 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[(3S,5R,8R,9S,10S,13R,14S,17S)-3-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
4.2 InChl
InChI=1S/C30H46O8/c1-16-24(32)26(35-4)25(33)27(37-16)38-19-7-10-28(2)18(14-19)5-6-22-21(28)8-11-29(3)20(9-12-30(22,29)34)17-13-23(31)36-15-17/h13,16,18-22,24-27,32-34H,5-12,14-15H2,1-4H3/t16-,18+,19-,20-,21-,22+,24-,25-,26+,27-,28-,29+,30-/m0/s1
4.3 InChlKey
VPUNMTHWNSJUOG-SIMHPCIKSA-N
4.4 Canonical SMILES
CC1C(C(C(C(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CCC5C6=CC(=O)OC6)O)C)C)O)OC)O
4.5 lsomeric SMILES
C[C@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(CC[C@H]5C6=CC(=O)OC6)O)C)C)O)OC)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
