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
3.4170 -3.2537 0.7863 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0407 0.3263 -0.2279 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1777 1.6759 0.2095 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4925 -1.5038 0.1668 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4508 3.4955 -0.9970 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3638 1.8089 1.7094 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0621 1.6987 0.6016 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2031 0.0832 -1.7617 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3595 -1.9731 0.1466 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8846 -1.4784 0.1836 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7315 -0.0677 -0.4250 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4109 -0.9878 0.7758 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2310 0.4253 -0.4746 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4352 0.2749 0.9259 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7091 0.9425 0.2226 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7820 0.3763 1.1480 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5288 -0.8869 -0.3158 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2204 -1.5744 1.5688 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8317 -2.2001 -1.3166 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2390 -1.1326 1.5265 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7985 -1.0744 -1.6364 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5708 -0.4155 -1.5190 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9364 0.6197 0.8830 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0566 -1.5430 2.0685 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1900 1.9065 -0.9459 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0696 -0.1065 -1.5462 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7107 -0.1827 -0.1632 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3993 0.3269 -0.2990 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6687 0.3606 0.4555 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1779 1.4823 -0.9201 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8936 -0.3267 0.7109 C 0 0 2 0 0 0 0 0 0 0 0 0
7.3111 2.3517 -0.5998 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9794 0.6325 1.1961 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.9470 0.9834 0.0667 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.3305 -1.2433 -0.9654 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.4756 -0.2920 -0.5945 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.8447 -2.5926 -1.4598 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7425 3.0641 0.8157 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3243 -2.1850 -0.4436 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0398 -0.1391 -1.4768 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0402 0.9849 1.6163 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1853 1.5201 -0.5778 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1657 1.6795 0.8228 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5493 1.1411 1.3144 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3248 0.2874 2.1415 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1952 -1.7580 -0.2180 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7431 -0.9809 2.3205 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2526 -2.6100 1.9282 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0090 -2.2336 -2.0385 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3559 -3.1612 -1.4036 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8050 -1.8828 0.9639 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6423 -1.1518 2.5468 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4775 -1.3529 -2.4499 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2498 -0.1854 -1.9581 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4626 -1.4870 -1.3232 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1584 -0.2519 -2.5229 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3749 0.4683 1.8771 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0677 1.6919 0.6881 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6174 -2.4655 1.8817 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2934 -1.7675 2.8226 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7481 -0.8209 2.5139 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5879 2.5934 -0.1934 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8227 2.2582 -1.1592 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7739 2.0362 -1.8644 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2555 0.8779 -1.9916 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5769 -0.8118 -2.2172 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7377 -1.2434 0.1182 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8042 -3.8489 0.3213 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5282 0.2375 1.5317 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3907 -0.3739 0.0872 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3542 1.7758 -1.5461 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3187 -0.6363 1.5922 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5474 0.1727 2.0150 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4540 1.6033 -0.6947 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7226 -0.8123 -1.7714 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1804 -0.7875 0.0845 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7686 1.5393 2.4295 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4304 -3.0961 -0.6828 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0058 -3.2551 -1.6997 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4669 -2.4829 -2.3530 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5807 0.4957 -2.3846 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2688 3.2065 1.7896 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1303 3.4903 0.0147 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6846 3.6207 0.8420 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,8S,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-RNBBRKNTSA-N
4.4 Canonical 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
4.5 lsomeric SMILES
-
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
