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
-2.1973 1.6370 0.7065 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3370 0.0014 2.2981 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5819 3.6711 -1.8468 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3698 -0.3538 2.0776 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6873 -2.8197 1.7274 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7816 -3.7915 -0.2199 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3298 -2.3284 -0.8739 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0814 -2.7043 -0.9975 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8859 -0.7271 -0.0347 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6733 0.4307 -0.0415 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3824 1.1635 0.4448 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6003 1.9325 -0.6718 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2426 2.2255 0.0038 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4831 -0.2960 -1.4053 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4737 1.1441 -1.9855 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4233 0.8534 -0.2559 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9240 0.8857 0.6068 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8031 0.5849 -2.4603 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3258 -0.5576 0.9830 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1012 2.8601 -0.7829 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2457 0.4101 1.1361 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8824 1.8315 -1.3335 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7515 -1.6369 -1.2498 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2544 0.2351 0.5535 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4556 -0.1887 -0.8732 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7343 1.5641 -0.2477 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5528 -0.1841 0.2061 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7507 -1.9801 1.0372 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5291 -2.5821 -0.3446 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5706 1.2969 0.5305 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4413 1.5868 1.7317 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4833 -1.0791 1.2560 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9946 0.1605 -2.2733 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8725 1.1848 1.3586 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.9556 -0.2772 0.8811 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8221 1.4228 2.5312 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0190 -1.9818 -0.6665 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5563 -3.5939 -1.5052 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6814 1.9094 1.1988 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1131 2.8789 -0.8854 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4513 2.9221 0.8318 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4798 -0.5362 -1.8051 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0729 1.7956 -2.7701 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7607 0.3186 -1.8883 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6442 0.0087 -3.3803 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4645 1.4127 -2.7413 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3870 -0.6608 0.7179 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4486 3.5274 -0.1061 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7079 2.3986 -1.7819 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4082 1.2773 -2.1524 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7364 -1.5035 -0.8590 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6232 -2.1101 -2.2321 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0009 -1.1777 -0.9762 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6663 1.1647 -0.6644 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9831 2.0511 0.7025 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3864 2.3474 -0.9272 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1810 -0.7465 1.0705 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8398 -2.0424 1.6322 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4891 -2.8473 -0.8043 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9489 1.8946 -0.3093 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3856 2.6507 1.9904 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0847 1.0370 2.6116 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4928 1.1328 -2.3112 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7196 -0.5844 -2.6139 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1871 0.1585 -3.0124 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2582 -0.9669 2.0193 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3955 -1.4644 1.7733 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7756 -1.8655 0.5566 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1982 1.8255 0.5275 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4304 -0.0271 2.6461 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1874 4.0746 -2.2836 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9067 -0.9525 1.7458 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9306 -0.4470 0.4106 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5193 -2.8239 1.2242 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6769 -4.1659 -1.1112 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8070 2.4747 2.8353 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8508 1.1682 2.2554 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5432 0.8156 3.3991 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6358 -3.7345 -1.6056 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1528 -4.4021 -0.8879 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1064 -3.6051 -2.5024 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 30 1 0 0 0 0
2 19 1 0 0 0 0
2 70 1 0 0 0 0
3 20 1 0 0 0 0
3 71 1 0 0 0 0
4 21 2 0 0 0 0
5 28 1 0 0 0 0
5 74 1 0 0 0 0
6 29 1 0 0 0 0
6 75 1 0 0 0 0
7 37 1 0 0 0 0
7 38 1 0 0 0 0
8 37 2 0 0 0 0
9 27 1 0 0 0 0
9 35 1 0 0 0 0
9 37 1 0 0 0 0
10 11 1 0 0 0 0
10 14 1 0 0 0 0
10 19 1 0 0 0 0
10 26 1 0 0 0 0
11 12 1 0 0 0 0
11 21 1 0 0 0 0
11 39 1 0 0 0 0
12 13 1 0 0 0 0
12 15 1 0 0 0 0
12 40 1 0 0 0 0
13 17 1 0 0 0 0
13 20 1 0 0 0 0
13 41 1 0 0 0 0
14 18 1 0 0 0 0
14 23 1 0 0 0 0
14 42 1 0 0 0 0
15 18 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 22 1 0 0 0 0
16 24 1 0 0 0 0
16 25 1 0 0 0 0
17 21 1 0 0 0 0
17 24 2 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 28 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
22 49 1 0 0 0 0
22 50 1 0 0 0 0
23 29 1 0 0 0 0
23 51 1 0 0 0 0
23 52 1 0 0 0 0
24 32 1 0 0 0 0
25 27 1 0 0 0 0
25 33 1 0 0 0 0
25 53 1 0 0 0 0
26 54 1 0 0 0 0
26 55 1 0 0 0 0
26 56 1 0 0 0 0
27 30 1 0 0 0 0
27 57 1 0 0 0 0
28 29 1 0 0 0 0
28 58 1 0 0 0 0
29 59 1 0 0 0 0
30 31 1 0 0 0 0
30 60 1 0 0 0 0
31 34 1 0 0 0 0
31 61 1 0 0 0 0
31 62 1 0 0 0 0
32 66 1 0 0 0 0
32 67 1 0 0 0 0
32 68 1 0 0 0 0
33 63 1 0 0 0 0
33 64 1 0 0 0 0
33 65 1 0 0 0 0
34 35 1 0 0 0 0
34 36 1 0 0 0 0
34 69 1 0 0 0 0
35 72 1 0 0 0 0
35 73 1 0 0 0 0
36 76 1 0 0 0 0
36 77 1 0 0 0 0
36 78 1 0 0 0 0
38 79 1 0 0 0 0
38 80 1 0 0 0 0
38 81 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (1R,2R,3S,3'R,3'aS,4aR,6'S,6aS,6bR,7S,7'aR,9R,11aR,11bS)-1,2,3,7-tetrahydroxy-3',6',10,11b-tetramethyl-11-oxospiro[1,2,3,4,4a,5,6,6a,6b,7,8,11a-dodecahydrobenzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-carboxylate
4.2 InChl
InChI=1S/C29H43NO8/c1-12-8-19-23(30(11-12)27(36)37-5)14(3)29(38-19)10-18(32)21-16-7-6-15-9-17(31)24(33)26(35)28(15,4)22(16)25(34)20(21)13(29)2/h12,14-19,21-24,26,31-33,35H,6-11H2,1-5H3/t12-,14+,15+,16-,17-,18-,19+,21-,22-,23-,24+,26-,28-,29-/m0/s1
4.3 InChlKey
LLGHSWVULYVFOZ-NOQVNGEWSA-N
4.4 Canonical SMILES
C[C@H]1C[C@@H]2[C@H]([C@H]([C@]3(O2)C[C@@H]([C@@H]4[C@@H]5CC[C@@H]6C[C@@H]([C@H]([C@@H]([C@@]6([C@@H]5C(=O)C4=C3C)C)O)O)O)O)C)N(C1)C(=O)OC
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
