3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
81 86 0 1 0 0 0 0 0999 V2000
-3.4234 3.1591 -0.2556 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1139 -1.4155 1.2648 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6830 -0.1106 0.4023 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0204 -2.3963 -1.0006 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9354 -1.2883 -1.2347 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.0021 -3.0177 -0.0761 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3253 1.1964 -1.7456 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9461 1.0078 0.4699 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9175 -1.8881 0.8217 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9051 1.8215 -0.3602 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9043 0.8503 0.3412 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4784 1.8100 0.2524 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8967 0.3794 0.4267 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5505 0.3640 1.0582 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2648 -0.5604 0.4984 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0859 0.8651 -0.6794 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8966 -0.5124 1.1826 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9882 1.4102 -1.8444 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4083 0.8691 -2.0584 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4967 2.6874 -0.5516 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4419 1.3550 0.3015 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3938 1.3857 1.7057 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8817 2.7382 0.0960 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1266 -1.0840 0.9504 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5379 0.7729 2.5507 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1224 -0.2015 -0.5373 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6429 -1.1334 1.1001 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6630 1.0391 -0.1684 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3213 -0.2936 0.0230 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.2727 0.0624 0.2873 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0472 -1.3957 -1.1337 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2286 -0.8581 0.4468 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5308 -0.0079 -0.7371 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.1254 -2.1720 -0.2219 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7397 0.8922 -0.4770 C 0 0 1 0 0 0 0 0 0 0 0 0
7.7737 0.1985 0.4125 C 0 0 1 0 0 0 0 0 0 0 0 0
6.8259 -1.9935 -0.3668 C 0 0 2 0 0 0 0 0 0 0 0 0
8.1121 -1.1928 -0.1265 C 0 0 2 0 0 0 0 0 0 0 0 0
7.1195 -3.3427 -1.0169 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5630 2.2718 1.2456 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7941 -0.0473 -0.5819 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1385 -1.0359 -0.4811 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5997 1.8365 -0.6051 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5176 -1.5383 1.2551 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0193 -0.1762 2.2184 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2719 0.6200 -2.0909 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7984 2.2492 -2.5229 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9630 1.5210 -2.7448 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3315 -0.0999 -2.5567 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8734 3.7131 -0.6294 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3989 2.3060 -1.5757 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5593 1.5490 2.3947 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0892 0.6947 2.1924 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9181 2.3422 1.6031 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8191 3.2520 1.0627 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5428 3.3480 -0.5319 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8647 -1.5214 -0.0226 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6798 -1.7351 1.7114 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9668 3.7207 -0.9033 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0462 0.0167 3.1719 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0182 1.7210 2.7192 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5546 0.8950 2.9425 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9439 -0.7954 2.0997 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9946 -2.1702 1.0271 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2233 1.7896 -0.7210 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6980 -2.2938 1.2955 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2607 -0.8510 -0.9222 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3605 1.0239 0.7819 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2540 -1.7702 -1.7624 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0978 -0.6669 1.0653 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9752 0.4508 -1.5653 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4378 1.8406 -0.0178 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3921 0.1126 1.4374 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3139 -2.1911 0.5842 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6970 -1.1009 -1.0492 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6762 1.7124 -2.2535 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7594 -3.9661 -0.3855 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1861 -3.8845 -1.2053 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6065 -3.2101 -1.9893 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6860 1.8763 0.8215 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4080 -1.9728 1.6456 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 59 1 0 0 0 0
2 15 1 0 0 0 0
2 66 1 0 0 0 0
3 29 1 0 0 0 0
3 33 1 0 0 0 0
4 31 1 0 0 0 0
4 34 1 0 0 0 0
5 33 1 0 0 0 0
5 37 1 0 0 0 0
6 34 2 0 0 0 0
7 35 1 0 0 0 0
7 76 1 0 0 0 0
8 36 1 0 0 0 0
8 80 1 0 0 0 0
9 38 1 0 0 0 0
9 81 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 18 1 0 0 0 0
11 15 1 0 0 0 0
11 16 1 0 0 0 0
11 22 1 0 0 0 0
12 13 1 0 0 0 0
12 20 1 0 0 0 0
12 40 1 0 0 0 0
13 14 1 0 0 0 0
13 17 1 0 0 0 0
13 41 1 0 0 0 0
14 21 1 0 0 0 0
14 24 1 0 0 0 0
14 25 1 0 0 0 0
15 17 1 0 0 0 0
15 42 1 0 0 0 0
16 19 1 0 0 0 0
16 26 1 0 0 0 0
16 43 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
18 19 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
20 23 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
21 23 1 0 0 0 0
21 28 2 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 55 1 0 0 0 0
23 56 1 0 0 0 0
24 27 1 0 0 0 0
24 57 1 0 0 0 0
24 58 1 0 0 0 0
25 60 1 0 0 0 0
25 61 1 0 0 0 0
25 62 1 0 0 0 0
26 30 1 0 0 0 0
26 31 2 0 0 0 0
27 29 1 0 0 0 0
27 63 1 0 0 0 0
27 64 1 0 0 0 0
28 29 1 0 0 0 0
28 65 1 0 0 0 0
29 67 1 0 0 0 0
30 32 2 0 0 0 0
30 68 1 0 0 0 0
31 69 1 0 0 0 0
32 34 1 0 0 0 0
32 70 1 0 0 0 0
33 35 1 0 0 0 0
33 71 1 0 0 0 0
35 36 1 0 0 0 0
35 72 1 0 0 0 0
36 38 1 0 0 0 0
36 73 1 0 0 0 0
37 38 1 0 0 0 0
37 39 1 0 0 0 0
37 74 1 0 0 0 0
38 75 1 0 0 0 0
39 77 1 0 0 0 0
39 78 1 0 0 0 0
39 79 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-[(3S,8R,9S,10R,12R,13S,14S,17S)-12,14-dihydroxy-10,13-dimethyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one
4.2 InChl
InChI=1S/C30H42O9/c1-15-24(33)25(34)26(35)27(38-15)39-18-8-10-28(2)17(12-18)5-6-20-21(28)13-22(31)29(3)19(9-11-30(20,29)36)16-4-7-23(32)37-14-16/h4,7,12,14-15,18-22,24-27,31,33-36H,5-6,8-11,13H2,1-3H3/t15-,18-,19-,20+,21-,22+,24-,25+,26+,27-,28-,29-,30-/m0/s1
4.3 InChlKey
ZBAPFMPUNXTWQQ-FNMWACHTSA-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]4C[C@H]([C@@]5([C@@H](CC[C@@]5([C@@H]4CCC3=C2)O)C6=COC(=O)C=C6)C)O)C)O)O)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
