3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
83 88 0 1 0 0 0 0 0999 V2000
3.5510 1.5436 0.4177 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4264 -1.4917 -2.0168 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3805 -1.1744 0.6817 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0164 -3.8472 -0.6902 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9293 1.9144 -1.1801 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5975 3.7948 0.1042 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7532 2.1343 1.1065 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4443 -0.2048 -1.6073 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5276 2.0737 -1.6682 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2945 0.1408 0.5718 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7591 -0.1132 0.4959 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1790 -0.7007 -0.3919 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3940 -1.6237 0.4742 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1598 -1.8638 0.4034 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8521 -1.0406 -0.7238 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5950 -0.6109 0.2689 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7158 -2.1816 -0.3981 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2113 -2.3508 -0.6172 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8587 -0.2018 1.9727 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0693 0.6433 -0.6575 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4463 0.4457 -0.6496 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3142 -0.6410 1.7782 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8012 -1.5245 1.7832 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3878 -1.1815 -0.6751 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2329 -0.2107 -1.8544 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3230 -1.6780 1.7946 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9894 -0.8660 0.6916 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3801 -3.3569 0.2367 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4111 0.6024 -0.0781 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3816 0.5918 -1.1914 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3831 1.7879 0.5249 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1603 -0.0510 0.2719 C 0 0 1 0 0 0 0 0 0 0 0 0
7.3518 2.6339 -0.1742 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3495 -0.5880 -0.5228 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5344 0.7823 1.4896 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6335 0.2416 -0.5128 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.4717 1.7584 -0.6476 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.0737 2.4463 0.6697 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.1175 3.9674 0.5199 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3410 0.3218 1.4144 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7254 -2.0615 1.4263 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1977 -1.4918 0.0099 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9744 -2.6759 0.5465 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2558 -2.7383 -1.1751 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9427 -2.0031 -1.6176 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0008 -3.4259 -0.5997 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3130 -1.0182 2.4559 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8145 0.6556 2.6546 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4614 0.3323 -1.6276 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2682 1.7183 -0.5758 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8521 0.9256 0.2472 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8607 0.9897 -1.5084 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0045 -0.0511 2.3908 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4169 -1.6716 2.1432 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5628 -0.4979 2.0811 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3843 -2.1706 2.5672 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7067 -2.1803 -0.9969 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8367 -0.5285 -1.4362 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4489 0.8595 -1.9297 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9948 -0.7584 -2.4201 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2907 -0.3766 -2.3804 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7185 -1.3645 2.7689 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6015 -2.7353 1.6997 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8387 0.1944 0.9304 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0063 2.0236 1.0647 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0682 -4.0047 1.0111 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8989 -0.9744 -2.6912 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1905 -0.1258 -1.0253 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9291 0.4147 -2.1686 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8078 2.1199 1.3711 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5859 0.5785 -0.4217 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6038 -1.5984 -0.1713 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0221 -0.7593 -1.5584 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3907 0.3717 2.0379 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7050 0.7961 2.2051 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2071 0.0246 0.3963 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4316 2.1790 -0.9749 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7815 2.1702 1.4617 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5990 -1.1575 -1.4876 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3769 4.3181 -0.2072 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8701 4.4492 1.4725 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1087 4.3096 0.2073 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8195 1.6294 -2.4825 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 65 1 0 0 0 0
2 15 1 0 0 0 0
2 67 1 0 0 0 0
3 27 1 0 0 0 0
3 32 1 0 0 0 0
4 28 2 0 0 0 0
5 30 1 0 0 0 0
5 33 1 0 0 0 0
6 33 2 0 0 0 0
7 35 1 0 0 0 0
7 38 1 0 0 0 0
8 36 1 0 0 0 0
8 79 1 0 0 0 0
9 37 1 0 0 0 0
9 83 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
11 13 1 0 0 0 0
11 20 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 25 1 0 0 0 0
13 14 1 0 0 0 0
13 18 1 0 0 0 0
13 41 1 0 0 0 0
14 15 1 0 0 0 0
14 23 1 0 0 0 0
14 28 1 0 0 0 0
15 21 1 0 0 0 0
15 24 1 0 0 0 0
16 22 1 0 0 0 0
16 29 1 0 0 0 0
16 42 1 0 0 0 0
17 18 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 22 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
20 21 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
23 26 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 59 1 0 0 0 0
25 60 1 0 0 0 0
25 61 1 0 0 0 0
26 27 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
28 66 1 0 0 0 0
29 30 1 0 0 0 0
29 31 2 0 0 0 0
30 68 1 0 0 0 0
30 69 1 0 0 0 0
31 33 1 0 0 0 0
31 70 1 0 0 0 0
32 34 1 0 0 0 0
32 35 1 0 0 0 0
32 71 1 0 0 0 0
34 36 1 0 0 0 0
34 72 1 0 0 0 0
34 73 1 0 0 0 0
35 74 1 0 0 0 0
35 75 1 0 0 0 0
36 37 1 0 0 0 0
36 76 1 0 0 0 0
37 38 1 0 0 0 0
37 77 1 0 0 0 0
38 39 1 0 0 0 0
38 78 1 0 0 0 0
39 80 1 0 0 0 0
39 81 1 0 0 0 0
39 82 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,5S,8S,9S,10S,13R,14S,17R)-3-[(3S,5S,6S,7S)-5,6-dihydroxy-7-methyloxepan-3-yl]oxy-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
4.2 InChl
InChI=1S/C30H44O9/c1-17-26(34)24(32)12-20(15-37-17)39-19-3-8-28(16-31)22-4-7-27(2)21(18-11-25(33)38-14-18)6-10-30(27,36)23(22)5-9-29(28,35)13-19/h11,16-17,19-24,26,32,34-36H,3-10,12-15H2,1-2H3/t17-,19-,20-,21+,22-,23-,24-,26+,27+,28-,29-,30-/m0/s1
4.3 InChlKey
HKNQDCBTAOHPIM-UUNXDZIVSA-N
4.4 Canonical SMILES
C[C@H]1[C@H]([C@H](C[C@@H](CO1)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
