3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
91 97 0 1 0 0 0 0 0999 V2000
5.4095 0.6397 -0.8217 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2394 -2.5665 -1.5313 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4206 -0.9557 -0.1885 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9391 1.1638 0.7385 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7745 -2.0155 0.9119 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.7667 -0.1590 -0.0680 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.6114 1.9134 -1.6876 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7989 3.3658 -0.4035 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9269 0.2668 0.9279 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9403 -0.0655 0.9428 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2563 -1.2760 0.2837 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3687 -0.5474 1.1986 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0977 -0.5523 -0.0399 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1168 -0.8937 -0.3229 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6856 -1.2425 -0.1036 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3998 -1.4096 -0.0992 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3682 0.5579 1.4995 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7775 -0.0285 1.3931 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8857 -1.2333 -0.7124 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3740 -1.7826 -0.6070 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5064 -0.3727 -0.3193 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1348 0.3738 2.1577 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7752 0.5730 -1.2724 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9006 -0.0653 0.7157 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8949 -2.2027 -0.6338 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3308 0.4650 1.8191 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9569 -0.0615 -1.6150 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3764 0.1162 0.4532 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3767 -1.9878 -0.9408 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3808 1.9649 -1.3942 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0698 -1.2162 0.1799 C 0 0 2 0 0 0 0 0 0 0 0 0
6.6255 -2.4127 1.0257 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7851 2.5290 -0.0290 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0916 -1.7971 -2.0961 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6559 1.5119 0.7164 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5219 3.8572 -0.1921 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1144 -0.2508 0.8392 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.6020 -0.6029 0.8917 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.3627 -0.0170 -0.2962 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.5369 1.7269 -0.4349 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.0503 1.4724 -0.4534 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2064 3.2171 -0.4318 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9817 0.7781 0.2375 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1128 -2.0579 1.0466 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3820 -1.2903 2.0083 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3902 -2.0130 -1.0171 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2585 1.3999 0.8048 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2009 0.9505 2.5090 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4801 0.7574 1.6882 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8547 -0.8343 2.1311 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3831 -0.8148 -0.8072 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2617 -0.3264 2.9915 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4912 1.3525 2.4985 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7438 0.1310 -2.2766 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4332 -2.7281 -1.4784 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8288 -2.8854 0.2246 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9424 1.0148 2.5304 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9233 0.2122 -2.0511 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4104 -0.6167 -2.3844 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4200 0.8759 -1.4373 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5128 0.7998 -0.3934 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8050 0.6148 1.3273 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8723 -2.9571 -1.0770 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5038 -1.4622 -1.8950 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6682 2.6451 -1.8757 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2683 1.9072 -2.0375 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0608 -1.8423 1.0828 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7620 -1.9373 2.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5245 -3.0063 0.8266 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7793 -3.1036 1.1002 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5000 -0.3803 1.4682 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8763 2.7187 0.5582 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1761 -1.8062 -2.6922 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4767 -2.8197 -2.0382 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8003 -1.1908 -2.6678 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9349 1.9191 1.6950 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5887 1.3176 0.1726 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8944 4.5873 -0.7138 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7839 4.2776 0.7846 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4467 3.7333 -0.7658 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7113 -0.5586 1.8137 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0358 -0.2097 1.8194 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1431 -0.5661 -1.2192 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0610 1.2806 -1.3183 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5344 2.0402 0.3513 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3446 -2.3777 0.1182 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5974 3.7150 -1.3242 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6114 3.7039 0.4616 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9903 0.3163 0.7503 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5656 1.7281 -1.6569 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6109 4.3197 -0.3980 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 23 1 0 0 0 0
2 20 2 0 0 0 0
3 31 1 0 0 0 0
3 37 1 0 0 0 0
4 37 1 0 0 0 0
4 40 1 0 0 0 0
5 38 1 0 0 0 0
5 86 1 0 0 0 0
6 39 1 0 0 0 0
6 89 1 0 0 0 0
7 41 1 0 0 0 0
7 90 1 0 0 0 0
8 42 1 0 0 0 0
8 91 1 0 0 0 0
9 21 1 0 0 0 0
9 35 1 0 0 0 0
9 71 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 22 1 0 0 0 0
10 43 1 0 0 0 0
11 14 1 0 0 0 0
11 20 1 0 0 0 0
11 44 1 0 0 0 0
12 15 1 0 0 0 0
12 17 1 0 0 0 0
12 45 1 0 0 0 0
13 16 1 0 0 0 0
13 18 1 0 0 0 0
13 19 1 0 0 0 0
14 24 1 0 0 0 0
14 25 1 0 0 0 0
14 27 1 0 0 0 0
15 19 2 0 0 0 0
15 20 1 0 0 0 0
16 21 1 0 0 0 0
16 32 1 0 0 0 0
16 46 1 0 0 0 0
17 18 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
19 34 1 0 0 0 0
21 23 1 0 0 0 0
21 51 1 0 0 0 0
22 26 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
23 30 1 0 0 0 0
23 54 1 0 0 0 0
24 26 2 0 0 0 0
24 28 1 0 0 0 0
25 29 1 0 0 0 0
25 55 1 0 0 0 0
25 56 1 0 0 0 0
26 57 1 0 0 0 0
27 58 1 0 0 0 0
27 59 1 0 0 0 0
27 60 1 0 0 0 0
28 31 1 0 0 0 0
28 61 1 0 0 0 0
28 62 1 0 0 0 0
29 31 1 0 0 0 0
29 63 1 0 0 0 0
29 64 1 0 0 0 0
30 33 1 0 0 0 0
30 65 1 0 0 0 0
30 66 1 0 0 0 0
31 67 1 0 0 0 0
32 68 1 0 0 0 0
32 69 1 0 0 0 0
32 70 1 0 0 0 0
33 35 1 0 0 0 0
33 36 1 0 0 0 0
33 72 1 0 0 0 0
34 73 1 0 0 0 0
34 74 1 0 0 0 0
34 75 1 0 0 0 0
35 76 1 0 0 0 0
35 77 1 0 0 0 0
36 78 1 0 0 0 0
36 79 1 0 0 0 0
36 80 1 0 0 0 0
37 38 1 0 0 0 0
37 81 1 0 0 0 0
38 39 1 0 0 0 0
38 82 1 0 0 0 0
39 41 1 0 0 0 0
39 83 1 0 0 0 0
40 41 1 0 0 0 0
40 42 1 0 0 0 0
40 84 1 0 0 0 0
41 85 1 0 0 0 0
42 87 1 0 0 0 0
42 88 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,3'R,3'aS,6'S,6bS,9R,11aS,11bR)-3',6',10,11b-tetramethyl-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[1,2,3,4,6,6a,6b,7,8,11a-decahydrobenzo[a]fluorene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-11-one
4.2 InChl
InChI=1S/C33H49NO8/c1-15-11-22-26(34-13-15)17(3)33(42-22)10-8-20-21-6-5-18-12-19(40-31-30(39)29(38)27(36)23(14-35)41-31)7-9-32(18,4)25(21)28(37)24(20)16(33)2/h5,15,17,19-23,25-27,29-31,34-36,38-39H,6-14H2,1-4H3/t15-,17+,19-,20-,21?,22?,23+,25+,26-,27+,29-,30+,31?,32-,33-/m0/s1
4.3 InChlKey
HYDDDNUKNMMWBD-ORIQALLGSA-N
4.4 Canonical SMILES
C[C@H]1CC2[C@H]([C@H]([C@]3(O2)CC[C@H]4C5CC=C6C[C@H](CC[C@@]6([C@H]5C(=O)C4=C3C)C)OC7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)NC1
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
