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
4.4011 -1.5011 0.1225 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2766 0.6414 0.9239 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9318 -0.4517 0.2480 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7656 1.1006 -0.8141 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8601 -2.6304 -0.4892 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6238 -1.8138 1.3991 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3974 -1.7729 0.5802 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5620 0.8649 -0.2823 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6765 -0.3154 -0.2404 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2571 -0.4031 0.3897 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4498 0.9239 0.2685 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4909 0.9221 0.2290 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0117 0.8183 0.9095 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7160 -0.3872 0.2359 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2778 2.1088 0.7987 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6357 2.2122 0.1072 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6548 0.9863 -0.8148 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4535 -1.5981 -0.1653 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7032 -0.2031 -1.7767 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0486 -1.6990 0.4228 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9907 0.5512 -2.1366 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8189 2.0989 0.6023 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1794 -0.5268 0.6735 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9944 0.7999 1.6824 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1020 0.6559 2.4492 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2927 1.9822 0.9971 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9618 0.7544 0.3896 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8592 0.1315 -0.5301 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0348 0.6625 0.1894 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0338 -1.1452 -0.8609 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1775 0.0686 -0.0234 C 0 0 2 0 0 0 0 0 0 0 0 0
8.3579 -1.5265 -0.3669 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2466 -0.7037 0.7529 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.3351 -1.2163 -0.1895 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6943 0.6038 -1.7859 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.8638 -0.0923 -1.0812 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.1482 1.7893 -2.6296 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1658 -2.6901 -0.1843 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4107 -0.6147 1.4560 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2913 1.1124 -0.8029 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7404 -0.1920 -0.8479 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7465 3.0506 0.6260 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4246 2.0290 1.8800 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4594 2.4689 -0.9446 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1873 3.0630 0.5277 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0119 2.0185 -0.9297 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9763 -2.5387 0.0404 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3687 -1.5170 -1.2558 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8484 0.3569 -2.1687 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6998 -1.1854 -2.2624 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4834 -2.5153 -0.0811 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1031 -1.9745 1.4820 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6318 -0.0354 -2.8032 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7189 1.4448 -2.7141 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7634 2.3209 -0.4716 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3981 2.9675 1.1216 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6439 -1.3653 0.1400 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2569 -0.7919 1.7347 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6110 -0.0898 1.8428 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1667 0.7295 2.3947 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5919 1.6749 1.9613 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7416 -0.1776 2.7491 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8747 0.4791 2.9079 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5032 1.5598 2.9199 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3968 1.9637 2.0889 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8305 2.8838 0.6773 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0079 0.9190 -0.6966 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0377 -2.2516 -0.3757 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5192 1.4775 -0.3564 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8084 0.9845 1.2084 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3858 -1.8141 -1.3996 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6417 -0.6271 -0.6837 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6819 -0.0816 1.5437 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8947 -2.0056 -0.8156 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1728 -0.1074 -2.4394 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5741 -0.4812 -1.8180 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2221 -2.3760 0.7148 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5401 2.6029 -2.0101 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9100 1.4933 -3.3569 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2947 2.2075 -3.1750 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0817 1.4277 -0.8807 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6863 -2.1917 -1.0059 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5404 -3.5032 -0.5663 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9219 -3.1265 0.4747 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,5S,8R,9S,10S,13R,14S,17R)-3-[(2R,3R,4S,5S,6R)-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+/m1/s1
4.3 InChlKey
VPUNMTHWNSJUOG-PSISMXLZSA-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
