3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
80 85 0 1 0 0 0 0 0999 V2000
-4.6172 -2.4626 -0.6591 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1591 2.1704 -0.6653 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5599 4.2557 -1.6589 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4589 1.7284 -1.2785 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9906 5.5103 0.3547 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7010 5.1304 0.4024 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2016 2.9193 0.6401 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9626 0.9436 0.0994 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5595 -1.1115 0.9273 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1174 0.1825 -1.4427 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7318 -0.5460 -0.4999 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6250 -0.4988 -2.4865 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9267 -1.7656 -2.2296 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5992 -0.0309 -0.8169 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0260 0.1201 -2.2296 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1053 0.2324 -0.9157 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2453 0.1100 -3.1432 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3116 0.8038 -2.3138 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2818 -1.3804 -0.2031 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4174 0.2237 1.0303 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6652 0.8307 2.1707 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0423 -2.1200 1.8351 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7067 2.3532 2.1020 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6449 -2.5355 1.4761 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6888 3.6312 -0.3770 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7157 2.1125 -0.5706 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9901 4.0887 0.2839 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9859 1.6887 -1.3347 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1917 3.5880 -0.5158 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9985 3.0141 3.2872 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5657 -2.0809 2.2341 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4260 -3.3763 0.3849 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1136 4.5295 3.2281 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4665 3.8063 0.2323 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7324 -2.4672 1.9006 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1278 -3.7623 0.0514 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9513 -3.3081 0.8094 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2982 -3.7085 0.4633 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5869 -1.7601 -1.0369 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0797 -2.9654 -0.4214 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8107 -4.8708 1.0395 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3737 -3.3848 -0.7301 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1047 -5.2903 0.7306 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8862 -4.5474 -0.1540 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3242 -0.6753 -2.5020 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4983 1.0760 -2.3387 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4738 0.9258 -0.1520 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6779 -0.6978 -0.8170 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0566 0.6205 -4.0918 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5456 -0.9216 -3.3619 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1411 1.8870 -2.3071 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3209 0.6190 -2.6923 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6253 0.4978 2.1255 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0967 0.4825 3.1147 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6972 -2.9993 1.7953 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0821 -1.7446 2.8630 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2464 2.7018 1.1699 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7508 2.6922 2.0830 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1843 3.9441 0.2046 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6966 1.6215 0.4106 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0325 3.6977 1.3085 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9877 2.0241 -2.3792 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2985 4.0626 -1.4979 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4347 2.6574 4.2274 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9398 2.7299 3.2904 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7189 -1.4373 3.0958 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2554 -3.7452 -0.2113 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1613 4.8454 3.2562 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6603 4.9215 2.3120 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5993 4.9818 4.0817 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3152 4.0196 -2.2189 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2267 2.0068 -0.7517 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5622 -2.1057 2.5034 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0252 -4.4188 -0.8020 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2124 5.7786 0.8726 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5340 5.2949 0.8937 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2170 -5.4638 1.7316 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9974 -2.8184 -1.4179 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5039 -6.1954 1.1790 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8937 -4.8741 -0.3944 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 2 0 0 0 0
2 28 1 0 0 0 0
2 29 1 0 0 0 0
3 25 1 0 0 0 0
3 71 1 0 0 0 0
4 26 1 0 0 0 0
4 72 1 0 0 0 0
5 27 1 0 0 0 0
5 75 1 0 0 0 0
6 34 1 0 0 0 0
6 76 1 0 0 0 0
7 34 2 0 0 0 0
8 14 1 0 0 0 0
8 20 2 0 0 0 0
9 19 1 0 0 0 0
9 20 1 0 0 0 0
9 22 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 28 1 0 0 0 0
11 39 2 0 0 0 0
12 13 2 0 0 0 0
13 39 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 19 1 0 0 0 0
15 17 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
16 18 1 0 0 0 0
16 47 1 0 0 0 0
16 48 1 0 0 0 0
17 18 1 0 0 0 0
17 49 1 0 0 0 0
17 50 1 0 0 0 0
18 51 1 0 0 0 0
18 52 1 0 0 0 0
20 21 1 0 0 0 0
21 23 1 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
22 24 1 0 0 0 0
22 55 1 0 0 0 0
22 56 1 0 0 0 0
23 30 1 0 0 0 0
23 57 1 0 0 0 0
23 58 1 0 0 0 0
24 31 2 0 0 0 0
24 32 1 0 0 0 0
25 26 1 0 0 0 0
25 27 1 0 0 0 0
25 59 1 0 0 0 0
26 28 1 0 0 0 0
26 60 1 0 0 0 0
27 29 1 0 0 0 0
27 61 1 0 0 0 0
28 62 1 0 0 0 0
29 34 1 0 0 0 0
29 63 1 0 0 0 0
30 33 1 0 0 0 0
30 64 1 0 0 0 0
30 65 1 0 0 0 0
31 35 1 0 0 0 0
31 66 1 0 0 0 0
32 36 2 0 0 0 0
32 67 1 0 0 0 0
33 68 1 0 0 0 0
33 69 1 0 0 0 0
33 70 1 0 0 0 0
35 37 2 0 0 0 0
35 73 1 0 0 0 0
36 37 1 0 0 0 0
36 74 1 0 0 0 0
37 38 1 0 0 0 0
38 40 1 0 0 0 0
38 41 2 0 0 0 0
39 40 1 0 0 0 0
40 42 2 0 0 0 0
41 43 1 0 0 0 0
41 77 1 0 0 0 0
42 44 1 0 0 0 0
42 78 1 0 0 0 0
43 44 2 0 0 0 0
43 79 1 0 0 0 0
44 80 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-[5-[2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]phenyl]tetrazol-2-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid
4.2 InChl
InChI=1S/C31H36N6O7/c1-2-3-10-22-32-31(15-6-7-16-31)30(43)36(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)27-33-35-37(34-27)28-25(40)23(38)24(39)26(44-28)29(41)42/h4-5,8-9,11-14,23-26,28,38-40H,2-3,6-7,10,15-17H2,1H3,(H,41,42)
4.3 InChlKey
FVBDVTHTYLLSQE-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCC1=NC2(CCCC2)C(=O)N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NN(N=N5)C6C(C(C(C(O6)C(=O)O)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
