3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
103109 0 1 0 0 0 0 0999 V2000
-5.4923 -0.5860 1.3466 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1203 0.8091 -0.7540 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.9897 -0.9924 0.2313 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3114 2.7956 -0.4731 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.9509 -1.1242 2.5285 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6322 -0.3663 1.3294 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2957 0.8668 1.5862 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0679 3.7441 1.7439 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4370 -1.6424 -0.6142 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1115 5.5277 -0.7024 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1341 -2.7289 2.8039 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8993 -5.0915 1.5493 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6186 -5.2453 -1.2462 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8163 -1.5710 -3.3359 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8753 0.3043 0.4035 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3758 -0.0889 0.2755 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6466 0.6466 -0.8883 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6575 0.2209 -0.9366 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1263 0.2394 -1.0036 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4612 0.5083 0.3827 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4312 0.4857 -2.2032 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8796 0.9504 -2.0651 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9650 1.0216 -0.6242 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6184 0.0872 1.6085 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1338 1.7455 0.8829 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1391 -0.2750 1.5084 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4885 2.1642 0.2948 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3999 1.1307 -2.0533 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0552 0.2776 0.3767 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9348 -1.2288 -1.3869 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9811 -1.2415 -1.4404 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1196 0.9495 -2.0640 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7375 1.1406 -0.6834 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.0805 0.2552 0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1528 -0.3835 -0.7578 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2567 0.0522 1.3349 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8911 1.5890 0.1595 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.4764 -0.7451 1.4716 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1012 0.7570 0.5841 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0621 1.5739 1.4481 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0693 3.6362 0.3988 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3634 2.9301 0.8101 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3485 4.9382 -0.3456 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9922 -1.5946 0.6981 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4483 -2.7399 1.5520 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6596 -4.0914 0.8695 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7823 -2.8401 -1.3121 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1967 -4.0542 -0.5870 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2421 -2.7165 -2.7333 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3613 -1.1659 0.0627 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6559 1.7203 -0.6521 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6051 1.5754 0.6145 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4129 -0.5539 -2.5436 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9677 1.0808 -2.9972 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8712 2.0347 -1.8990 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3948 0.8051 -3.0235 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3743 1.4633 -1.5427 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0687 -0.5360 2.3890 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6994 1.1264 1.9497 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1649 1.8176 1.9758 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3687 2.4451 0.5321 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6568 -0.0435 2.4661 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0252 -1.3547 1.3596 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1983 2.4540 1.0768 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3395 3.0710 -0.3064 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7718 0.9219 -3.0628 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6224 2.1869 -1.8516 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2998 -0.7800 0.2197 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4671 0.5166 1.3650 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4861 -1.8058 -0.6381 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5171 -1.2427 -2.3148 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0084 -1.7800 -1.5748 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0590 -1.5793 -1.4304 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3422 -1.3900 -2.4636 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5367 -1.9281 -0.7971 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3856 -0.0387 -2.4592 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5695 1.6642 -2.7648 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6166 2.2016 -0.4214 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1788 -0.3599 2.2378 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7879 -1.1597 -1.4342 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7432 0.3472 -1.3186 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6729 0.3926 2.1721 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2946 1.8309 1.0498 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6496 0.4389 -0.3146 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6634 1.7064 2.4615 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4554 3.8736 1.2783 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0134 2.7885 -0.0629 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9055 4.7477 -1.2690 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9080 5.6441 0.2755 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0883 -1.6447 0.6429 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0978 0.0212 2.0236 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8702 3.2601 2.0045 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3849 -2.5868 1.7714 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7099 -4.4007 0.9371 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8772 -2.9083 -1.3699 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3127 6.3516 -1.1781 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0993 -4.0291 -0.6098 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0815 -2.8622 2.6299 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1554 -2.5801 -2.7264 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4950 -3.5883 -3.3430 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0423 -5.9331 1.0831 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1159 -5.3211 -2.0745 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4500 -1.5048 -4.2341 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 79 1 0 0 0 0
2 33 1 0 0 0 0
2 37 1 0 0 0 0
3 35 1 0 0 0 0
3 38 1 0 0 0 0
4 37 1 0 0 0 0
4 41 1 0 0 0 0
5 38 2 0 0 0 0
6 39 1 0 0 0 0
6 44 1 0 0 0 0
7 40 1 0 0 0 0
7 91 1 0 0 0 0
8 42 1 0 0 0 0
8 92 1 0 0 0 0
9 44 1 0 0 0 0
9 47 1 0 0 0 0
10 43 1 0 0 0 0
10 96 1 0 0 0 0
11 45 1 0 0 0 0
11 98 1 0 0 0 0
12 46 1 0 0 0 0
12101 1 0 0 0 0
13 48 1 0 0 0 0
13102 1 0 0 0 0
14 49 1 0 0 0 0
14103 1 0 0 0 0
15 16 1 0 0 0 0
15 18 1 0 0 0 0
15 25 1 0 0 0 0
16 17 1 0 0 0 0
16 24 1 0 0 0 0
16 50 1 0 0 0 0
17 19 1 0 0 0 0
17 21 1 0 0 0 0
17 51 1 0 0 0 0
18 22 1 0 0 0 0
18 23 1 0 0 0 0
18 30 1 0 0 0 0
19 20 1 0 0 0 0
19 28 1 0 0 0 0
19 31 1 0 0 0 0
20 26 1 0 0 0 0
20 29 1 0 0 0 0
20 52 1 0 0 0 0
21 22 1 0 0 0 0
21 53 1 0 0 0 0
21 54 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 34 1 0 0 0 0
23 57 1 0 0 0 0
24 26 1 0 0 0 0
24 58 1 0 0 0 0
24 59 1 0 0 0 0
25 27 1 0 0 0 0
25 60 1 0 0 0 0
25 61 1 0 0 0 0
26 62 1 0 0 0 0
26 63 1 0 0 0 0
27 64 1 0 0 0 0
27 65 1 0 0 0 0
28 32 1 0 0 0 0
28 66 1 0 0 0 0
28 67 1 0 0 0 0
29 33 1 0 0 0 0
29 68 1 0 0 0 0
29 69 1 0 0 0 0
30 70 1 0 0 0 0
30 71 1 0 0 0 0
30 72 1 0 0 0 0
31 73 1 0 0 0 0
31 74 1 0 0 0 0
31 75 1 0 0 0 0
32 33 1 0 0 0 0
32 76 1 0 0 0 0
32 77 1 0 0 0 0
33 78 1 0 0 0 0
34 35 1 0 0 0 0
34 36 2 0 0 0 0
35 80 1 0 0 0 0
35 81 1 0 0 0 0
36 38 1 0 0 0 0
36 82 1 0 0 0 0
37 39 1 0 0 0 0
37 83 1 0 0 0 0
39 40 1 0 0 0 0
39 84 1 0 0 0 0
40 42 1 0 0 0 0
40 85 1 0 0 0 0
41 42 1 0 0 0 0
41 43 1 0 0 0 0
41 86 1 0 0 0 0
42 87 1 0 0 0 0
43 88 1 0 0 0 0
43 89 1 0 0 0 0
44 45 1 0 0 0 0
44 90 1 0 0 0 0
45 46 1 0 0 0 0
45 93 1 0 0 0 0
46 48 1 0 0 0 0
46 94 1 0 0 0 0
47 48 1 0 0 0 0
47 49 1 0 0 0 0
47 95 1 0 0 0 0
48 97 1 0 0 0 0
49 99 1 0 0 0 0
49100 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)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-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/C35H54O14/c1-33-8-5-18(46-32-30(28(42)26(40)23(14-37)48-32)49-31-29(43)27(41)25(39)22(13-36)47-31)12-17(33)3-4-21-20(33)6-9-34(2)19(7-10-35(21,34)44)16-11-24(38)45-15-16/h11,17-23,25-32,36-37,39-44H,3-10,12-15H2,1-2H3/t17-,18-,19+,20-,21+,22+,23+,25+,26+,27-,28-,29+,30+,31-,32+,33-,34+,35-/m0/s1
4.3 InChlKey
RIPMDUQTRRLJTE-QHYHXNCWSA-N
4.4 Canonical SMILES
CC12CCC(CC1CCC3C2CCC4(C3(CCC4C5=CC(=O)OC5)O)C)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)CO)O)O)O
4.5 lsomeric SMILES
C[C@]12CC[C@@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@@]3(CC[C@@H]4C5=CC(=O)OC5)O)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)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
