3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
86 91 0 1 0 0 0 0 0999 V2000
0.7165 -5.3176 -0.7948 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3478 0.6609 0.7042 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8432 -0.0738 0.6069 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.0265 -2.0204 -0.1926 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4336 2.3027 0.0805 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2957 -1.5388 -2.8222 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6380 2.4887 -2.5679 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.6722 1.2818 -2.9163 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0094 -0.2419 -3.0732 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9514 3.3146 0.8307 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4809 -2.7604 0.3368 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0497 -3.3959 0.4678 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0887 -0.6392 0.6692 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1335 -1.4130 -0.6706 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1402 -1.5962 1.8848 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1981 0.2070 0.7335 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1574 0.4671 0.7458 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1757 -2.5303 -0.7032 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1823 -2.7076 1.7546 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8905 1.5789 0.8315 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5444 1.7393 0.8393 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5184 -0.2244 0.7062 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5413 0.3640 0.7342 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8989 2.5288 0.9026 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3031 2.8989 0.9211 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8246 -4.7621 0.3015 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5340 0.7306 0.7777 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3068 1.5308 0.8165 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2268 2.0958 0.8750 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6935 2.7871 0.9092 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7082 -5.5862 1.5588 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7614 -1.4073 -0.4655 C 0 0 1 0 0 0 0 0 0 0 0 0
8.0403 2.2143 -0.2388 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.8345 -0.6601 -1.7982 C 0 0 2 0 0 0 0 0 0 0 0 0
7.8773 1.6881 -1.6658 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.4569 -0.4633 0.6994 C 0 0 1 0 0 0 0 0 0 0 0 0
7.4006 1.2785 0.7887 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.7755 0.5403 -1.7032 C 0 0 1 0 0 0 0 0 0 0 0 0
8.3384 0.2349 -1.7705 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9012 0.3140 0.7509 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7340 1.4423 0.8066 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3836 1.4200 -0.5091 C 0 0 1 0 0 0 0 0 0 0 0 0
7.6386 -0.6152 -0.7024 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0500 -0.0359 0.7281 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9327 1.3680 0.7984 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3750 2.5598 -0.2895 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1653 -2.0478 -0.6769 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3017 -0.7313 -1.5144 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8425 -1.8844 -0.8506 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8349 -2.0890 2.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3128 -1.0410 2.8159 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1940 -2.1317 -0.7177 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0543 -3.1081 -1.6255 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0718 -3.3950 2.5956 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1999 -2.3114 1.8144 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7504 -1.2828 0.6305 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0319 -0.5995 0.6629 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6770 3.5883 0.9782 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8395 3.8773 0.9931 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0215 2.8371 0.9302 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2942 3.6921 0.9730 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1401 -5.2443 2.1576 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6348 -5.5290 2.1360 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5371 -6.6339 1.2925 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0283 -2.2199 -0.5339 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6383 3.2321 -0.1690 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8349 -0.3230 -2.0991 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8296 1.7669 -1.9815 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6596 -0.9895 1.6404 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7536 1.5602 1.7884 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8128 0.1965 -1.6157 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4283 0.1798 -1.6662 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3949 1.8700 -0.6683 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5587 -0.6651 -0.8943 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3745 2.1695 -0.0706 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4268 3.2185 -1.1617 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2332 -2.0655 -0.4349 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0030 -2.5507 -1.6350 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6846 -2.2945 -2.8558 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3297 3.4063 -2.4754 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9287 -2.5475 0.6188 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5081 2.7085 0.9611 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7624 1.6175 -2.9877 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0414 -0.2262 -3.1642 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5967 4.0314 0.9546 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8326 -3.6669 0.3380 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 2 0 0 0 0
2 36 1 0 0 0 0
2 42 1 0 0 0 0
3 37 1 0 0 0 0
3 43 1 0 0 0 0
4 32 1 0 0 0 0
4 81 1 0 0 0 0
5 33 1 0 0 0 0
5 82 1 0 0 0 0
6 34 1 0 0 0 0
6 79 1 0 0 0 0
7 35 1 0 0 0 0
7 80 1 0 0 0 0
8 38 1 0 0 0 0
8 83 1 0 0 0 0
9 39 1 0 0 0 0
9 84 1 0 0 0 0
10 46 1 0 0 0 0
10 85 1 0 0 0 0
11 47 1 0 0 0 0
11 86 1 0 0 0 0
12 18 1 0 0 0 0
12 19 1 0 0 0 0
12 26 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
13 17 1 0 0 0 0
14 18 1 0 0 0 0
14 48 1 0 0 0 0
14 49 1 0 0 0 0
15 19 1 0 0 0 0
15 50 1 0 0 0 0
15 51 1 0 0 0 0
16 20 2 0 0 0 0
16 22 1 0 0 0 0
17 21 2 0 0 0 0
17 23 1 0 0 0 0
18 52 1 0 0 0 0
18 53 1 0 0 0 0
19 54 1 0 0 0 0
19 55 1 0 0 0 0
20 21 1 0 0 0 0
20 24 1 0 0 0 0
21 25 1 0 0 0 0
22 27 2 0 0 0 0
22 56 1 0 0 0 0
23 28 2 0 0 0 0
23 57 1 0 0 0 0
24 29 2 0 0 0 0
24 58 1 0 0 0 0
25 30 2 0 0 0 0
25 59 1 0 0 0 0
26 31 1 0 0 0 0
27 29 1 0 0 0 0
27 40 1 0 0 0 0
28 30 1 0 0 0 0
28 41 1 0 0 0 0
29 60 1 0 0 0 0
30 61 1 0 0 0 0
31 62 1 0 0 0 0
31 63 1 0 0 0 0
31 64 1 0 0 0 0
32 34 1 0 0 0 0
32 36 1 0 0 0 0
32 65 1 0 0 0 0
33 35 1 0 0 0 0
33 37 1 0 0 0 0
33 66 1 0 0 0 0
34 38 1 0 0 0 0
34 67 1 0 0 0 0
35 39 1 0 0 0 0
35 68 1 0 0 0 0
36 44 1 0 0 0 0
36 69 1 0 0 0 0
37 45 1 0 0 0 0
37 70 1 0 0 0 0
38 42 1 0 0 0 0
38 71 1 0 0 0 0
39 43 1 0 0 0 0
39 72 1 0 0 0 0
40 44 3 0 0 0 0
41 45 3 0 0 0 0
42 46 1 0 0 0 0
42 73 1 0 0 0 0
43 47 1 0 0 0 0
43 74 1 0 0 0 0
46 75 1 0 0 0 0
46 76 1 0 0 0 0
47 77 1 0 0 0 0
47 78 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[2,7-bis[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-piperidine]-1'-yl]ethanone
4.2 InChl
InChI=1S/C35H39NO11/c1-18(39)36-12-10-35(11-13-36)23-14-19(4-8-25-29(40)33(44)31(42)27(16-37)46-25)2-6-21(23)22-7-3-20(15-24(22)35)5-9-26-30(41)34(45)32(43)28(17-38)47-26/h2-3,6-7,14-15,25-34,37-38,40-45H,10-13,16-17H2,1H3/t25-,26-,27-,28-,29-,30-,31-,32-,33-,34-/m1/s1
4.3 InChlKey
SFHMWDMKUYVSQJ-VECBPBMLSA-N
4.4 Canonical SMILES
CC(=O)N1CCC2(CC1)C3=C(C=CC(=C3)C#CC4C(C(C(C(O4)CO)O)O)O)C5=C2C=C(C=C5)C#CC6C(C(C(C(O6)CO)O)O)O
4.5 lsomeric SMILES
CC(=O)N1CCC2(CC1)C3=C(C=CC(=C3)C#C[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C5=C2C=C(C=C5)C#C[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)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
