3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 63 0 1 0 0 0 0 0999 V2000
0.9305 1.6992 1.2314 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1398 2.4913 -1.8914 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2172 1.3451 0.6065 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3730 1.2185 -0.9783 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9566 0.1460 1.1520 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1239 -0.4138 1.4500 N 0 0 0 0 0 0 0 0 0 0 0 0
6.2572 -4.5850 0.0924 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2158 1.5578 -0.8605 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0636 1.2164 -0.1111 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1255 2.2171 0.1612 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1602 1.9743 -0.8418 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1704 2.6153 1.2800 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5268 2.2929 -2.1781 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1328 -0.5951 0.0775 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7257 -2.0748 0.0739 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6604 -0.4487 0.0665 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5303 0.1273 1.2810 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5549 1.5862 0.5401 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3596 -2.8310 -1.0914 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2911 -1.2077 -1.0988 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0860 0.4616 1.0777 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8771 -2.6760 -1.1041 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9459 0.9230 0.3258 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2191 0.1275 0.2119 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1612 -1.2592 0.2076 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4332 0.7927 0.1128 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3412 -1.9955 0.1020 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6132 0.0563 0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5672 -1.3376 0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2950 -3.4239 0.0967 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6550 0.6825 -1.3519 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2104 0.1310 -0.0757 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6144 3.1133 -0.2401 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3664 2.9229 -0.3268 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6192 2.5927 2.2776 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2316 3.6196 1.1042 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9423 3.1924 -2.6422 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6090 1.4641 -2.8918 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7542 -0.1353 -0.8467 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0438 1.7438 -1.5389 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6369 -2.1748 0.0028 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0286 -2.5500 1.0158 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9360 0.6103 -0.0049 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0772 -0.8234 1.0102 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0684 1.0677 1.4594 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6468 -0.4680 2.1951 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9765 2.4943 0.1335 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0986 -3.8934 -1.0267 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9464 -2.4575 -2.0366 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9901 -0.7400 -2.0444 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3827 -1.1331 -1.0390 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2914 -3.1729 -1.9885 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3024 -3.1780 -0.2264 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2572 0.3500 0.9580 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1558 1.8516 0.8739 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2028 -1.7681 0.2838 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4802 1.8780 0.1143 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5677 0.5686 -0.0714 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4957 -1.8976 -0.0814 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 12 1 0 0 0 0
2 8 1 0 0 0 0
2 13 1 0 0 0 0
3 5 1 0 0 0 0
3 10 1 0 0 0 0
3 18 1 0 0 0 0
4 11 1 0 0 0 0
4 23 1 0 0 0 0
4 40 1 0 0 0 0
5 6 2 0 0 0 0
6 21 1 0 0 0 0
7 30 3 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 31 1 0 0 0 0
9 11 1 0 0 0 0
9 32 1 0 0 0 0
10 12 1 0 0 0 0
10 33 1 0 0 0 0
11 13 1 0 0 0 0
11 34 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
14 39 1 0 0 0 0
15 19 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 20 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 21 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 21 2 0 0 0 0
18 47 1 0 0 0 0
19 22 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
20 22 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
23 24 1 0 0 0 0
23 54 1 0 0 0 0
23 55 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
25 27 1 0 0 0 0
25 56 1 0 0 0 0
26 28 2 0 0 0 0
26 57 1 0 0 0 0
27 29 2 0 0 0 0
27 30 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
4. 国际命名与标识
4.1 IUPAC Name
3-[[[(3S,3aR,6S,6aR)-6-[4-(cyclohexylmethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]methyl]benzonitrile
4.2 InChl
InChI=1S/C23H29N5O2/c24-11-17-7-4-8-18(9-17)12-25-20-14-29-23-21(15-30-22(20)23)28-13-19(26-27-28)10-16-5-2-1-3-6-16/h4,7-9,13,16,20-23,25H,1-3,5-6,10,12,14-15H2/t20-,21-,22+,23+/m0/s1
4.3 InChlKey
FGCDGKAXZVGIBL-MYDTUXCISA-N
4.4 Canonical SMILES
C1CCC(CC1)CC2=CN(N=N2)[C@H]3CO[C@H]4[C@@H]3OC[C@@H]4NCC5=CC(=CC=C5)C#N
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
