3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
79 84 0 1 0 0 0 0 0999 V2000
0.2483 -4.1558 0.4411 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2548 -3.0084 -0.7041 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2682 -5.3087 -0.8561 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0074 -1.6246 -1.5143 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5348 2.8838 1.9841 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1819 -2.2274 0.3737 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6705 1.1387 0.8581 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5013 3.1978 0.7593 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9104 4.0533 -2.0392 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5292 3.8901 0.1869 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0509 4.9656 -1.5640 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7951 4.9061 -0.2497 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8460 -5.3849 0.8485 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9569 -5.7698 -0.1300 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3804 -5.2219 2.2714 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1420 -4.8064 -0.0631 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5685 -4.2612 2.3352 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6715 -4.6650 1.3612 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8070 -4.2630 -0.4188 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8034 1.0399 0.0917 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7685 0.0678 1.2182 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3771 -2.9175 -1.6069 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3037 2.3382 0.0448 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4146 -0.0407 -0.5452 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5328 2.4463 1.2329 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3422 0.3206 0.7971 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4831 2.5919 -0.6758 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8739 -1.4217 -0.4902 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5875 0.2300 -1.2576 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5982 0.7425 1.7371 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0363 0.1322 -0.5322 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8338 -3.1039 -3.0163 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2956 0.7875 0.0184 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1140 1.5222 -1.3231 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9169 0.9760 1.3477 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3551 0.3658 -0.9215 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6638 1.0300 -0.3855 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4915 4.2884 2.3179 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0865 2.2835 -0.8278 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5686 -0.0297 -0.3243 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4143 2.4772 -1.2090 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2814 4.5511 3.1889 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8964 0.1640 -0.7057 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1831 3.4025 -0.9055 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3193 1.4173 -1.1480 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0928 -6.1827 0.8749 H 1 0 0 0 0 0 0 0 0 0 0 0
1.5736 -5.7821 -1.1567 H 1 0 0 0 0 0 0 0 0 0 0 0
2.3067 -6.7837 0.1000 H 1 0 0 0 0 0 0 0 0 0 0 0
1.6897 -6.2003 2.6591 H 1 0 0 0 0 0 0 0 0 0 0 0
0.5876 -4.8431 2.9272 H 1 0 0 0 0 0 0 0 0 0 0 0
3.9434 -5.1640 -0.7195 H 1 0 0 0 0 0 0 0 0 0 0 0
2.8390 -3.8215 -0.4396 H 1 0 0 0 0 0 0 0 0 0 0 0
2.2324 -3.2428 2.1039 H 1 0 0 0 0 0 0 0 0 0 0 0
2.9681 -4.2389 3.3554 H 1 0 0 0 0 0 0 0 0 0 0 0
4.1111 -5.6172 1.6828 H 1 0 0 0 0 0 0 0 0 0 0 0
4.4739 -3.9190 1.3835 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.0800 -0.8958 0.8383 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8301 -0.0224 2.3110 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1180 -3.6967 -1.3865 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9000 3.5923 -0.7327 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1062 -0.5751 -1.7740 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3202 0.8891 2.7774 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6864 -0.1866 -1.2769 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0727 -2.3461 -3.2354 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3685 -4.0834 -3.1573 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6326 -2.9829 -3.7551 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0272 1.7014 -1.8848 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6374 1.3036 2.0935 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6327 0.2161 -1.9622 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4053 4.5625 2.8572 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4215 4.8769 1.3959 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2582 -1.0147 0.0177 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7658 3.4470 -1.5538 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2132 5.6093 3.4555 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6373 4.2557 2.6720 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3328 3.9569 4.1072 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6010 -0.6611 -0.6580 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3533 1.5681 -1.4441 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6188 5.6601 -2.1639 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 19 1 0 0 0 0
2 19 1 0 0 0 0
2 22 1 0 0 0 0
3 19 2 0 0 0 0
4 22 1 0 0 0 0
4 28 1 0 0 0 0
5 25 1 0 0 0 0
5 38 1 0 0 0 0
6 28 2 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
7 25 1 0 0 0 0
8 23 1 0 0 0 0
8 25 2 0 0 0 0
9 11 1 0 0 0 0
9 44 2 0 0 0 0
10 12 2 0 0 0 0
10 44 1 0 0 0 0
11 12 1 0 0 0 0
11 79 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 46 1 0 0 0 0
14 16 1 0 0 0 0
14 47 1 0 0 0 0
14 48 1 0 0 0 0
15 17 1 0 0 0 0
15 49 1 0 0 0 0
15 50 1 0 0 0 0
16 18 1 0 0 0 0
16 51 1 0 0 0 0
16 52 1 0 0 0 0
17 18 1 0 0 0 0
17 53 1 0 0 0 0
17 54 1 0 0 0 0
18 55 1 0 0 0 0
18 56 1 0 0 0 0
20 23 1 0 0 0 0
20 24 2 0 0 0 0
21 26 1 0 0 0 0
21 57 1 0 0 0 0
21 58 1 0 0 0 0
22 32 1 0 0 0 0
22 59 1 0 0 0 0
23 27 2 0 0 0 0
24 28 1 0 0 0 0
24 29 1 0 0 0 0
26 30 2 0 0 0 0
26 31 1 0 0 0 0
27 34 1 0 0 0 0
27 60 1 0 0 0 0
29 34 2 0 0 0 0
29 61 1 0 0 0 0
30 35 1 0 0 0 0
30 62 1 0 0 0 0
31 36 2 0 0 0 0
31 63 1 0 0 0 0
32 64 1 0 0 0 0
32 65 1 0 0 0 0
32 66 1 0 0 0 0
33 35 2 0 0 0 0
33 36 1 0 0 0 0
33 37 1 0 0 0 0
34 67 1 0 0 0 0
35 68 1 0 0 0 0
36 69 1 0 0 0 0
37 39 1 0 0 0 0
37 40 2 0 0 0 0
38 42 1 0 0 0 0
38 70 1 0 0 0 0
38 71 1 0 0 0 0
39 41 2 0 0 0 0
39 44 1 0 0 0 0
40 43 1 0 0 0 0
40 72 1 0 0 0 0
41 45 1 0 0 0 0
41 73 1 0 0 0 0
42 74 1 0 0 0 0
42 75 1 0 0 0 0
42 76 1 0 0 0 0
43 45 2 0 0 0 0
43 77 1 0 0 0 0
45 78 1 0 0 0 0
M ISO 8 46 2 47 2 48 2 49 2 50 2 51 2 52 2 53 2
M ISO 3 54 2 55 2 56 2
4. 国际命名与标识
4.1 IUPAC Name
1-(1,2,2,3,3,4,4,5,5,6,6-undecadeuteriocyclohexyl)oxycarbonyloxyethyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
4.2 InChl
InChI=1S/C33H34N6O6/c1-3-42-32-34-28-15-9-14-27(31(40)43-21(2)44-33(41)45-24-10-5-4-6-11-24)29(28)39(32)20-22-16-18-23(19-17-22)25-12-7-8-13-26(25)30-35-37-38-36-30/h7-9,12-19,21,24H,3-6,10-11,20H2,1-2H3,(H,35,36,37,38)/i4D2,5D2,6D2,10D2,11D2,24D
4.3 InChlKey
GHOSNRCGJFBJIB-XLHVCENVSA-N
4.4 Canonical SMILES
CCOC1=NC2=CC=CC(=C2N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5)C(=O)OC(C)OC(=O)OC6CCCCC6
4.5 lsomeric SMILES
[2H]C1(C(C(C(C(C1([2H])[2H])([2H])[2H])([2H])OC(=O)OC(C)OC(=O)C2=C3C(=CC=C2)N=C(N3CC4=CC=C(C=C4)C5=CC=CC=C5C6=NNN=N6)OCC)([2H])[2H])([2H])[2H])[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
