3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 58 0 0 0 0 0 0 0999 V2000
-1.2552 1.7413 1.6093 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9799 -2.7855 0.8387 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5636 -3.1799 -0.8947 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3164 2.3132 -1.6964 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2717 4.1088 -0.6400 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6616 0.0627 0.7108 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0415 2.1841 0.1675 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0237 1.9459 -0.3428 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5994 0.9179 -1.6719 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0224 -1.0711 1.3402 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7450 0.0369 -0.1294 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5532 -1.1841 1.0176 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9626 1.3730 -0.4546 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2779 1.3666 0.8573 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5294 -1.0086 -0.6180 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1637 -1.3921 0.4193 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3997 -0.7770 1.9514 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1476 -1.6952 -0.2153 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0211 1.7042 -1.3172 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5730 -1.4993 0.1091 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7581 -0.8809 1.6522 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2106 -1.7990 -0.5145 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5786 -0.6607 -1.4751 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8220 0.6709 -1.8198 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2588 -0.4533 -0.5081 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2953 -2.3986 -0.2741 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2456 -2.6759 0.4385 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9412 3.1489 1.6894 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6175 -0.5840 -0.7960 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5943 0.7937 -0.8697 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6042 -2.8067 0.1505 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2902 -1.7607 -0.4666 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2455 3.3378 2.6101 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2258 2.9068 -0.8575 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5011 -2.0140 1.1062 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1648 -0.9362 2.4207 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1000 -0.3806 2.9178 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.8804 -2.0139 -0.9515 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.2183 2.7357 -1.5911 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4878 -0.5584 2.3912 H 1 0 0 0 0 0 0 0 0 0 0 0
1.5095 -2.1995 -1.4804 H 1 0 0 0 0 0 0 0 0 0 0 0
-6.2232 -1.4347 -1.8866 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6451 0.9101 -2.4883 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7277 -3.5023 0.9199 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8078 3.6926 2.0828 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6994 3.5233 0.6881 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1665 0.2195 -1.2806 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1280 -3.7230 0.4067 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3478 -1.8631 -0.6916 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0257 2.9440 3.6078 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1141 2.7862 2.2351 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5094 4.3954 2.6966 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7866 2.0826 0.3097 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8112 -3.7259 1.0614 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 28 1 0 0 0 0
2 26 1 0 0 0 0
2 54 1 0 0 0 0
3 26 2 0 0 0 0
4 9 1 0 0 0 0
4 34 1 0 0 0 0
5 34 2 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
6 14 1 0 0 0 0
7 13 1 0 0 0 0
7 14 2 0 0 0 0
8 30 1 0 0 0 0
8 34 1 0 0 0 0
8 53 1 0 0 0 0
9 30 2 0 0 0 0
10 12 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 13 1 0 0 0 0
11 15 2 0 0 0 0
12 17 2 0 0 0 0
12 18 1 0 0 0 0
13 19 2 0 0 0 0
15 23 1 0 0 0 0
15 26 1 0 0 0 0
16 20 1 0 0 0 0
16 21 2 0 0 0 0
16 22 1 0 0 0 0
17 21 1 0 0 0 0
17 37 1 0 0 0 0
18 22 2 0 0 0 0
18 38 1 0 0 0 0
19 24 1 0 0 0 0
19 39 1 0 0 0 0
20 25 1 0 0 0 0
20 27 2 0 0 0 0
21 40 1 0 0 0 0
22 41 1 0 0 0 0
23 24 2 0 0 0 0
23 42 1 0 0 0 0
24 43 1 0 0 0 0
25 29 2 0 0 0 0
25 30 1 0 0 0 0
27 31 1 0 0 0 0
27 44 1 0 0 0 0
28 33 1 0 0 0 0
28 45 1 0 0 0 0
28 46 1 0 0 0 0
29 32 1 0 0 0 0
29 47 1 0 0 0 0
31 32 2 0 0 0 0
31 48 1 0 0 0 0
32 49 1 0 0 0 0
33 50 1 0 0 0 0
33 51 1 0 0 0 0
33 52 1 0 0 0 0
M ISO 4 37 2 38 2 40 2 41 2
4. 国际命名与标识
4.1 IUPAC Name
2-ethoxy-3-[[2,3,5,6-tetradeuterio-4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid
4.2 InChl
InChI=1S/C25H20N4O5/c1-2-33-24-26-20-9-5-8-19(23(30)31)21(20)29(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-27-25(32)34-28-22/h3-13H,2,14H2,1H3,(H,30,31)(H,27,28,32)/i10D,11D,12D,13D
4.3 InChlKey
KGSXMPPBFPAXLY-ZGAVCIBUSA-N
4.4 Canonical SMILES
CCOC1=NC2=CC=CC(=C2N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NOC(=O)N5)C(=O)O
4.5 lsomeric SMILES
[2H]C1=C(C(=C(C(=C1CN2C3=C(C=CC=C3N=C2OCC)C(=O)O)[2H])[2H])C4=CC=CC=C4C5=NOC(=O)N5)[2H]
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
