3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
82 87 0 1 0 0 0 0 0999 V2000
3.9483 0.8791 1.3021 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2107 2.2424 -0.1812 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8195 0.0216 -0.7765 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4946 -0.3139 0.1940 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6097 -1.4424 -0.4666 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5655 0.2228 2.4306 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0275 1.8442 1.0200 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9586 1.5513 1.0788 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.6913 -1.2132 1.4993 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8468 0.9132 0.0958 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1518 0.1176 0.3832 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9698 0.2853 -1.0244 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9766 -0.2252 -0.8873 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3443 1.1227 -1.3044 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1375 1.3131 0.0388 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8236 0.0252 -2.2812 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0497 -0.8333 -1.9752 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9559 -1.3378 -0.3916 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0353 1.1417 1.3848 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9363 -1.2558 1.0420 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2484 1.9231 1.1370 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1760 -2.0927 0.7018 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2794 0.4172 -2.3347 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7733 -0.0145 0.5334 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7153 0.9874 -1.4891 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0049 2.5019 -1.9322 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8736 -0.8992 -1.8354 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6286 -0.7199 -0.5233 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2765 -0.8792 0.1550 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4767 -0.7770 -0.6997 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5459 -0.5209 1.4074 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8718 -0.3655 0.1067 C 0 0 2 0 0 0 0 0 0 0 0 0
7.9635 -0.1579 1.4415 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7754 0.8483 0.3227 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.0149 0.4806 1.1387 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6662 -1.8955 0.3818 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.6889 -0.7753 0.5858 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.2933 -3.1193 -0.2784 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1681 1.9084 -0.2395 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6536 -0.7009 -0.6665 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1451 0.9657 -2.7378 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2364 -0.5048 -3.0376 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7017 -1.8309 -1.6779 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6180 -0.9861 -2.9021 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1764 -2.0425 -1.2050 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7918 0.1855 1.8600 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6292 1.7042 2.1141 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0499 -1.7671 0.6531 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8209 -1.1909 2.1298 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8162 1.9989 2.0739 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0002 2.9613 0.8818 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7461 -2.3456 1.6012 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8393 -3.0581 0.3007 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1024 1.0853 -2.6201 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7472 0.2282 -3.2736 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3956 0.2073 1.4091 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9982 -0.7141 0.8633 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2968 0.6955 -2.3703 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3953 1.4621 -0.7750 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0163 1.7678 -1.8058 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6771 3.0931 -1.3056 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4809 2.3879 -2.9116 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8932 3.1072 -2.0992 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5564 -1.2835 -2.6031 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0810 -1.6454 -1.7127 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8913 -1.7245 -0.1646 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5409 0.8402 2.1828 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7983 1.8867 -0.8665 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3700 -0.0550 -1.5122 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7782 -1.7472 -1.1055 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9041 -0.4869 2.2701 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4584 -0.6797 1.0751 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0766 1.2857 -0.6373 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7551 0.3539 2.1970 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2459 -2.2155 1.3444 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1855 -0.5237 -0.3604 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2702 2.0867 0.4630 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5246 -3.8715 -0.4882 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0567 -3.5801 0.3548 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7445 -2.8571 -1.2417 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7382 1.2814 1.5939 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2521 -1.8593 1.0385 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 67 1 0 0 0 0
2 15 1 0 0 0 0
2 68 1 0 0 0 0
3 28 1 0 0 0 0
3 32 1 0 0 0 0
4 30 1 0 0 0 0
4 33 1 0 0 0 0
5 32 1 0 0 0 0
5 36 1 0 0 0 0
6 33 2 0 0 0 0
7 34 1 0 0 0 0
7 77 1 0 0 0 0
8 35 1 0 0 0 0
8 81 1 0 0 0 0
9 37 1 0 0 0 0
9 82 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 19 1 0 0 0 0
10 39 1 0 0 0 0
11 13 1 0 0 0 0
11 20 1 0 0 0 0
12 14 1 0 0 0 0
12 16 1 0 0 0 0
12 40 1 0 0 0 0
13 17 1 0 0 0 0
13 18 1 0 0 0 0
13 25 1 0 0 0 0
14 15 1 0 0 0 0
14 23 1 0 0 0 0
14 26 1 0 0 0 0
15 21 1 0 0 0 0
15 24 1 0 0 0 0
16 17 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 22 1 0 0 0 0
18 29 1 0 0 0 0
18 45 1 0 0 0 0
19 21 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
20 22 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
23 27 1 0 0 0 0
23 54 1 0 0 0 0
23 55 1 0 0 0 0
24 28 1 0 0 0 0
24 56 1 0 0 0 0
24 57 1 0 0 0 0
25 58 1 0 0 0 0
25 59 1 0 0 0 0
25 60 1 0 0 0 0
26 61 1 0 0 0 0
26 62 1 0 0 0 0
26 63 1 0 0 0 0
27 28 1 0 0 0 0
27 64 1 0 0 0 0
27 65 1 0 0 0 0
28 66 1 0 0 0 0
29 30 1 0 0 0 0
29 31 2 0 0 0 0
30 69 1 0 0 0 0
30 70 1 0 0 0 0
31 33 1 0 0 0 0
31 71 1 0 0 0 0
32 34 1 0 0 0 0
32 72 1 0 0 0 0
34 35 1 0 0 0 0
34 73 1 0 0 0 0
35 37 1 0 0 0 0
35 74 1 0 0 0 0
36 37 1 0 0 0 0
36 38 1 0 0 0 0
36 75 1 0 0 0 0
37 76 1 0 0 0 0
38 78 1 0 0 0 0
38 79 1 0 0 0 0
38 80 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[(3S,5S,8R,9S,10R,13R,14S,17R)-5,14-dihydroxy-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
4.2 InChl
InChI=1S/C29H44O9/c1-15-22(31)23(32)24(33)25(37-15)38-17-4-8-26(2)19-5-9-27(3)18(16-12-21(30)36-14-16)7-11-29(27,35)20(19)6-10-28(26,34)13-17/h12,15,17-20,22-25,31-35H,4-11,13-14H2,1-3H3/t15-,17+,18-,19+,20-,22-,23+,24-,25+,26-,27-,28+,29+/m1/s1
4.3 InChlKey
RAWRNCRYFFPACC-XQTOAQGXSA-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]4CC[C@@]5([C@H](CC[C@@]5([C@@H]4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)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
