3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
73 78 0 1 0 0 0 0 0999 V2000
-4.3948 1.4199 0.8551 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8206 0.6723 -1.3900 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9280 -0.3650 -2.8521 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0870 1.1977 -1.6236 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2856 3.2683 0.1199 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2629 3.8098 1.0210 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0728 1.9392 -1.0440 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1187 -1.0616 -1.7469 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2633 -2.1974 0.0264 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5451 -0.0205 1.4578 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0134 1.0400 2.0814 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6996 -0.7427 2.3382 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8850 0.5924 2.6184 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0853 0.7374 -0.7145 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8680 2.7421 0.2202 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7213 -0.2534 -0.7748 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0894 -0.1480 -1.4530 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7261 1.2214 -1.1961 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8605 0.0969 0.7140 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6995 1.5497 0.2962 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0236 2.9898 0.5288 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7382 -1.1014 1.6193 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0076 -2.4089 1.0784 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1333 -3.0262 0.1839 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1778 -3.0587 1.4706 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0940 -2.3839 -0.2487 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7144 -0.4887 -1.5243 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4294 -4.2934 -0.3184 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4532 -1.1487 -1.0799 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2611 0.9582 -0.0443 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0937 -1.5706 -1.3819 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2741 -2.5795 0.4691 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4739 -4.3261 0.9685 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5996 -4.9434 0.0740 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2731 -0.9530 -1.7976 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4536 -1.9620 0.0534 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1009 2.2158 0.5308 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2862 1.8306 -0.5266 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4159 0.1891 0.1037 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1443 2.7538 1.3028 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4444 0.7401 0.8752 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3131 1.9995 1.4650 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5745 -1.1212 -0.4990 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3183 3.1418 -0.7783 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0208 3.0484 -1.4781 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3099 -1.2492 -0.9475 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7530 -0.9389 -1.0817 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5288 -0.5978 1.2354 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2199 1.9926 -1.7884 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4035 0.9431 0.8792 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0736 1.5708 -1.1190 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5306 -1.2448 -2.9690 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5513 0.5100 -1.1165 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5182 4.2102 0.2647 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8654 -2.6096 2.1830 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5273 -1.2026 -1.5280 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6305 -0.1073 -2.5503 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7603 -4.7911 -1.0166 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8159 -1.4104 -1.9554 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2917 -3.2098 1.3550 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3826 -4.8342 1.2775 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2572 -0.3246 -2.6841 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3661 -2.1207 0.6217 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8297 -5.9305 -0.3161 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0520 3.7313 1.7652 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3683 0.1850 1.0249 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1299 2.4013 2.0592 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8739 4.0093 -1.1524 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1677 3.2434 0.3026 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6201 3.9457 -1.3010 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5745 2.1761 -1.1187 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1147 2.9177 -2.5566 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2183 -1.9532 -2.1436 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 20 1 0 0 0 0
2 16 1 0 0 0 0
2 51 1 0 0 0 0
3 17 1 0 0 0 0
3 52 1 0 0 0 0
4 18 1 0 0 0 0
4 53 1 0 0 0 0
5 21 1 0 0 0 0
5 54 1 0 0 0 0
6 21 2 0 0 0 0
7 38 1 0 0 0 0
7 44 1 0 0 0 0
8 43 1 0 0 0 0
8 73 1 0 0 0 0
9 43 2 0 0 0 0
10 11 1 0 0 0 0
10 19 1 0 0 0 0
10 22 1 0 0 0 0
11 13 2 0 0 0 0
12 13 1 0 0 0 0
12 22 2 0 0 0 0
14 27 1 0 0 0 0
14 30 1 0 0 0 0
14 38 1 0 0 0 0
15 37 1 0 0 0 0
15 38 2 0 0 0 0
16 17 1 0 0 0 0
16 19 1 0 0 0 0
16 46 1 0 0 0 0
17 18 1 0 0 0 0
17 47 1 0 0 0 0
18 20 1 0 0 0 0
18 49 1 0 0 0 0
19 48 1 0 0 0 0
20 21 1 0 0 0 0
20 50 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
23 25 2 0 0 0 0
24 26 1 0 0 0 0
24 28 2 0 0 0 0
25 33 1 0 0 0 0
25 55 1 0 0 0 0
26 31 2 0 0 0 0
26 32 1 0 0 0 0
27 29 1 0 0 0 0
27 56 1 0 0 0 0
27 57 1 0 0 0 0
28 34 1 0 0 0 0
28 58 1 0 0 0 0
29 35 2 0 0 0 0
29 36 1 0 0 0 0
30 37 1 0 0 0 0
30 39 2 0 0 0 0
31 35 1 0 0 0 0
31 59 1 0 0 0 0
32 36 2 0 0 0 0
32 60 1 0 0 0 0
33 34 2 0 0 0 0
33 61 1 0 0 0 0
34 64 1 0 0 0 0
35 62 1 0 0 0 0
36 63 1 0 0 0 0
37 40 2 0 0 0 0
39 41 1 0 0 0 0
39 43 1 0 0 0 0
40 42 1 0 0 0 0
40 65 1 0 0 0 0
41 42 2 0 0 0 0
41 66 1 0 0 0 0
42 67 1 0 0 0 0
44 45 1 0 0 0 0
44 68 1 0 0 0 0
44 69 1 0 0 0 0
45 70 1 0 0 0 0
45 71 1 0 0 0 0
45 72 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[[4-[2-[1-[(2S,3R,4R,5R)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]tetrazol-5-yl]phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylic acid
4.2 InChl
InChI=1S/C30H28N6O9/c1-2-44-30-31-20-9-5-8-19(28(40)41)21(20)35(30)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)26-32-33-34-36(26)27-24(39)22(37)23(38)25(45-27)29(42)43/h3-13,22-25,27,37-39H,2,14H2,1H3,(H,40,41)(H,42,43)/t22-,23-,24-,25?,27+/m1/s1
4.3 InChlKey
RGWIRVSYWBHDIC-YVXCHSQOSA-N
4.4 Canonical SMILES
CCOC1=NC2=CC=CC(=C2N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NN=NN5C6C(C(C(C(O6)C(=O)O)O)O)O)C(=O)O
4.5 lsomeric SMILES
CCOC1=NC2=CC=CC(=C2N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NN=NN5[C@@H]6[C@@H]([C@@H]([C@H](C(O6)C(=O)O)O)O)O)C(=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
