3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 58 0 1 0 0 0 0 0999 V2000
-0.0150 -3.1029 -1.0885 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5639 -0.1864 -2.1135 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1259 -1.8366 -0.7979 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6346 3.7395 -0.0047 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1803 1.0006 2.9478 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2502 -1.0282 1.9252 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4232 -1.7322 0.6238 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4124 -0.3527 -1.2881 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9949 -2.6488 1.4975 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5501 -1.3511 2.4290 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6895 -2.4113 2.6035 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6262 -0.8220 -0.8237 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5269 -1.8039 -0.7519 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8718 -1.6830 -0.7329 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4897 -1.3281 -1.8165 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4030 -3.0234 -1.2883 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5586 -0.7057 -2.8402 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3676 -0.9464 1.1931 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6715 -0.6957 -0.8165 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0391 0.1416 0.5296 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5120 0.4283 -0.3295 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5052 1.4302 0.5834 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2252 -0.0909 -0.1686 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4574 0.8157 0.9941 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3351 1.0567 -1.2438 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1558 2.4836 -0.0591 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8757 0.9625 -0.8111 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2582 1.8744 1.4222 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1358 2.1155 -0.8159 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3410 2.2496 -0.7565 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5917 0.1568 1.9635 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0973 2.5244 0.5172 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3513 4.7700 -0.6830 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5605 -0.0323 -0.0686 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9619 -1.8753 0.2500 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6824 -1.3096 -1.3692 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0620 -2.1465 -2.2665 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8868 -3.8968 -0.8410 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5728 -3.0665 -2.3701 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1759 -1.4623 -3.5340 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0167 0.0981 -3.4245 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1113 0.6163 -1.2288 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5812 1.6227 1.1246 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6546 -1.0886 -0.2211 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3703 0.7435 -2.2832 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7984 0.7793 -1.3540 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2620 2.2085 2.4565 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7898 2.6211 -1.5203 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8975 3.0210 -1.2777 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7233 3.3469 0.8507 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5975 0.5496 3.5954 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7950 5.7015 -0.5354 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3463 4.9199 -0.2504 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3909 4.5890 -1.7626 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 16 1 0 0 0 0
2 12 1 0 0 0 0
2 17 1 0 0 0 0
3 19 2 0 0 0 0
4 26 1 0 0 0 0
4 33 1 0 0 0 0
5 31 1 0 0 0 0
5 51 1 0 0 0 0
6 31 2 0 0 0 0
7 9 1 0 0 0 0
7 14 1 0 0 0 0
7 18 1 0 0 0 0
8 15 1 0 0 0 0
8 19 1 0 0 0 0
8 42 1 0 0 0 0
9 11 2 0 0 0 0
10 11 1 0 0 0 0
10 18 2 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 34 1 0 0 0 0
13 15 1 0 0 0 0
13 35 1 0 0 0 0
14 16 1 0 0 0 0
14 36 1 0 0 0 0
15 17 1 0 0 0 0
15 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 20 1 0 0 0 0
19 21 1 0 0 0 0
20 22 2 0 0 0 0
20 23 1 0 0 0 0
21 24 1 0 0 0 0
21 25 2 0 0 0 0
22 26 1 0 0 0 0
22 43 1 0 0 0 0
23 27 2 0 0 0 0
23 44 1 0 0 0 0
24 28 2 0 0 0 0
24 31 1 0 0 0 0
25 29 1 0 0 0 0
25 45 1 0 0 0 0
26 30 2 0 0 0 0
27 30 1 0 0 0 0
27 46 1 0 0 0 0
28 32 1 0 0 0 0
28 47 1 0 0 0 0
29 32 2 0 0 0 0
29 48 1 0 0 0 0
30 49 1 0 0 0 0
32 50 1 0 0 0 0
33 52 1 0 0 0 0
33 53 1 0 0 0 0
33 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[[(3S,3aR,6S,6aR)-6-[5-(3-methoxyphenyl)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamoyl]benzoic acid
4.2 InChl
InChI=1S/C22H21N5O6/c1-31-13-6-4-5-12(9-13)20-24-25-26-27(20)17-11-33-18-16(10-32-19(17)18)23-21(28)14-7-2-3-8-15(14)22(29)30/h2-9,16-19H,10-11H2,1H3,(H,23,28)(H,29,30)/t16-,17-,18+,19+/m0/s1
4.3 InChlKey
WFHNDELAFXKTND-INDMIFKZSA-N
4.4 Canonical SMILES
COC1=CC=CC(=C1)C2=NN=NN2[C@H]3CO[C@H]4[C@@H]3OC[C@@H]4NC(=O)C5=CC=CC=C5C(=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
