3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
73 77 0 1 0 0 0 0 0999 V2000
-5.6549 -3.0386 -2.9263 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.9317 -0.9957 0.2592 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7253 -0.5493 -1.2784 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4406 0.3848 -2.7998 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0359 -2.9324 0.2346 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2783 -3.6236 2.1564 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8537 -1.9114 2.6407 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3519 -0.7567 0.1278 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0172 0.6251 -1.0844 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1753 1.7119 -0.3158 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9297 0.6098 -1.8676 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2988 -1.3334 0.2355 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3177 1.7592 -1.6100 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7256 -3.0575 -1.0416 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4093 -1.0996 -1.1967 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3825 0.0129 -1.4233 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2442 -1.7470 0.1788 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9655 -0.4677 -1.0706 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7877 -2.1193 0.4253 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5693 -2.5095 1.8511 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0863 2.3938 -0.6800 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7438 3.6795 -0.1480 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2487 -0.3210 1.3621 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4119 -2.3518 0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2555 -2.5885 0.9103 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4528 3.8940 0.5359 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2343 -3.5745 0.3088 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2375 -1.3932 -0.7557 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2612 0.7755 1.1471 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4140 2.8269 0.7452 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0639 -3.8451 1.2541 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6423 4.7310 -0.3283 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8626 -2.4649 -1.5314 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3432 1.5742 0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2556 1.0024 2.0867 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4196 2.5998 -0.1945 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3319 2.0281 1.8858 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3645 -0.4479 -0.8565 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7509 5.1602 1.0395 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3443 5.9973 0.1754 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1478 6.2118 0.8593 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9111 -4.8495 0.6607 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3468 -1.8538 -1.9902 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6667 0.8941 -0.8359 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6153 -1.0723 0.9600 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6052 -1.2242 -1.7795 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4418 -2.9422 -0.2119 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8114 0.1316 -0.5895 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1648 -0.3817 -3.3308 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7124 -3.5438 -0.4490 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2581 0.0820 1.4858 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0299 -0.9130 2.2588 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7291 -1.6511 1.1129 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6125 -2.9806 1.8702 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1476 -3.8967 3.0895 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7345 -4.5235 0.0761 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8545 -3.1755 -0.6408 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4387 -4.2297 2.2096 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4623 -2.9078 1.4651 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5794 4.5866 -0.8613 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1064 1.4217 -0.7465 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1793 0.3880 2.9799 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4967 3.2126 -1.0897 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5536 2.1910 2.6275 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0618 0.5908 -0.7166 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8434 -0.5145 -1.8387 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6786 5.3473 1.5755 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0434 6.8164 0.0345 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4162 -5.8052 0.4605 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7355 -5.0351 1.3557 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3330 -4.4783 -0.2786 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0843 7.1977 1.2512 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0747 -0.1158 0.0160 H 0 0 0 0 0 0 0 0 0 0 0 0
1 33 1 0 0 0 0
2 18 1 0 0 0 0
2 19 1 0 0 0 0
3 15 1 0 0 0 0
3 48 1 0 0 0 0
4 16 1 0 0 0 0
4 49 1 0 0 0 0
5 17 1 0 0 0 0
5 50 1 0 0 0 0
6 20 1 0 0 0 0
6 55 1 0 0 0 0
7 20 2 0 0 0 0
8 38 1 0 0 0 0
8 73 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 18 1 0 0 0 0
10 21 2 0 0 0 0
11 13 2 0 0 0 0
12 23 1 0 0 0 0
12 24 1 0 0 0 0
12 28 1 0 0 0 0
13 21 1 0 0 0 0
14 24 2 0 0 0 0
14 33 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 43 1 0 0 0 0
16 18 1 0 0 0 0
16 44 1 0 0 0 0
17 19 1 0 0 0 0
17 45 1 0 0 0 0
18 46 1 0 0 0 0
19 20 1 0 0 0 0
19 47 1 0 0 0 0
21 22 1 0 0 0 0
22 26 1 0 0 0 0
22 32 2 0 0 0 0
23 29 1 0 0 0 0
23 51 1 0 0 0 0
23 52 1 0 0 0 0
24 25 1 0 0 0 0
25 27 1 0 0 0 0
25 53 1 0 0 0 0
25 54 1 0 0 0 0
26 30 1 0 0 0 0
26 39 2 0 0 0 0
27 31 1 0 0 0 0
27 56 1 0 0 0 0
27 57 1 0 0 0 0
28 33 2 0 0 0 0
28 38 1 0 0 0 0
29 34 2 0 0 0 0
29 35 1 0 0 0 0
30 36 2 0 0 0 0
30 37 1 0 0 0 0
31 42 1 0 0 0 0
31 58 1 0 0 0 0
31 59 1 0 0 0 0
32 40 1 0 0 0 0
32 60 1 0 0 0 0
34 36 1 0 0 0 0
34 61 1 0 0 0 0
35 37 2 0 0 0 0
35 62 1 0 0 0 0
36 63 1 0 0 0 0
37 64 1 0 0 0 0
38 65 1 0 0 0 0
38 66 1 0 0 0 0
39 41 1 0 0 0 0
39 67 1 0 0 0 0
40 41 2 0 0 0 0
40 68 1 0 0 0 0
41 72 1 0 0 0 0
42 69 1 0 0 0 0
42 70 1 0 0 0 0
42 71 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3S,4S,5R,6R)-6-[5-[2-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]phenyl]tetrazol-2-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid
4.2 InChl
InChI=1S/C28H31ClN6O7/c1-2-3-8-20-30-25(29)19(14-36)34(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)26-31-33-35(32-26)27-23(39)21(37)22(38)24(42-27)28(40)41/h4-7,9-12,21-24,27,36-39H,2-3,8,13-14H2,1H3,(H,40,41)/t21-,22-,23+,24-,27+/m0/s1
4.3 InChlKey
NGFMQMUIOUSHGR-RTCYWULBSA-N
4.4 Canonical SMILES
CCCCC1=NC(=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NN(N=N4)C5C(C(C(C(O5)C(=O)O)O)O)O)CO)Cl
4.5 lsomeric SMILES
CCCCC1=NC(=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NN(N=N4)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)CO)Cl
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
