3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
76 81 0 1 0 0 0 0 0999 V2000
0.5837 3.7735 1.6040 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3688 5.3733 -2.1685 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3226 -1.0417 0.4552 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0841 0.3607 0.5726 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9418 1.5587 2.0530 N 0 0 0 0 0 0 0 0 0 0 0 0
7.3650 -2.9456 -0.4585 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0620 -0.5578 0.0424 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7201 2.7703 0.5575 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4606 1.7882 0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3702 -1.7728 0.9988 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2979 0.3941 -0.1856 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5868 -1.2989 -1.2655 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1536 1.0559 -0.1469 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5619 3.5989 -0.7695 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0373 2.0741 0.6278 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9188 0.6949 1.8879 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6299 4.6805 -0.9533 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6462 -2.3354 1.0219 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4839 1.0119 -1.4222 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2446 -1.6439 -1.4226 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3671 -2.2849 1.8216 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2052 0.6186 0.8497 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5084 -1.6097 -2.2653 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3256 1.0374 -0.2601 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9777 2.4587 1.5789 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5609 0.3714 -0.2071 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5172 0.7625 0.7601 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2100 1.8081 1.6458 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9193 -3.4103 1.8678 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5774 1.8543 -1.6236 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8238 -2.2998 -2.5795 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6400 -3.3599 2.6676 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2986 1.4608 0.6484 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0878 -2.2656 -3.4223 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9161 -3.9226 2.6906 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4847 2.0787 -0.5882 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7454 -2.6106 -3.5794 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8682 -0.6742 -1.0929 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7525 0.0965 0.8129 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0408 -0.9403 -0.0749 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1005 -1.3250 -1.0261 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3239 -1.6215 -0.0068 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5575 -3.7617 -0.4337 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0762 1.0223 -1.2247 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4218 4.0893 -0.7781 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5687 2.9397 -1.6474 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5426 0.3196 2.6879 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6316 4.2469 -1.0221 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6080 5.4058 -0.1346 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4405 -1.9987 0.3629 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7663 0.9288 -2.2323 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5043 -1.4613 -0.6494 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3504 -1.9043 1.8020 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0713 0.1921 1.8392 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5732 -1.4291 -2.1580 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5977 0.7410 -1.0123 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7973 3.2650 2.2833 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5342 3.3127 2.4597 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9308 2.1264 2.3961 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9095 -3.8564 1.8775 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7129 2.3498 -2.5806 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2195 -2.5782 -2.6971 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8564 -3.7659 3.3006 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9992 1.6447 1.4577 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8079 -2.5234 -4.1934 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1273 -4.7629 3.3455 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3325 2.7397 -0.7429 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4189 -3.1269 -4.4773 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1501 -0.9871 -1.8483 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4874 0.3929 1.5598 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0578 6.0529 -2.2627 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2954 -2.1053 -1.7560 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5105 -3.4117 -0.7440 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5046 -4.4785 -1.2563 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5883 -4.2953 0.5195 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4500 -3.1393 -0.5347 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 58 1 0 0 0 0
2 17 1 0 0 0 0
2 71 1 0 0 0 0
3 42 2 0 0 0 0
4 7 1 0 0 0 0
4 13 1 0 0 0 0
4 16 1 0 0 0 0
5 9 1 0 0 0 0
5 16 2 0 0 0 0
6 42 1 0 0 0 0
6 43 1 0 0 0 0
6 73 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
8 9 1 0 0 0 0
8 14 1 0 0 0 0
8 15 1 0 0 0 0
9 13 2 0 0 0 0
10 18 2 0 0 0 0
10 21 1 0 0 0 0
11 19 2 0 0 0 0
11 22 1 0 0 0 0
12 20 2 0 0 0 0
12 23 1 0 0 0 0
13 44 1 0 0 0 0
14 17 1 0 0 0 0
14 45 1 0 0 0 0
14 46 1 0 0 0 0
15 24 2 0 0 0 0
15 25 1 0 0 0 0
16 47 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
18 29 1 0 0 0 0
18 50 1 0 0 0 0
19 30 1 0 0 0 0
19 51 1 0 0 0 0
20 31 1 0 0 0 0
20 52 1 0 0 0 0
21 32 2 0 0 0 0
21 53 1 0 0 0 0
22 33 2 0 0 0 0
22 54 1 0 0 0 0
23 34 2 0 0 0 0
23 55 1 0 0 0 0
24 26 1 0 0 0 0
24 56 1 0 0 0 0
25 28 2 0 0 0 0
25 57 1 0 0 0 0
26 27 2 0 0 0 0
26 38 1 0 0 0 0
27 28 1 0 0 0 0
27 39 1 0 0 0 0
28 59 1 0 0 0 0
29 35 2 0 0 0 0
29 60 1 0 0 0 0
30 36 2 0 0 0 0
30 61 1 0 0 0 0
31 37 2 0 0 0 0
31 62 1 0 0 0 0
32 35 1 0 0 0 0
32 63 1 0 0 0 0
33 36 1 0 0 0 0
33 64 1 0 0 0 0
34 37 1 0 0 0 0
34 65 1 0 0 0 0
35 66 1 0 0 0 0
36 67 1 0 0 0 0
37 68 1 0 0 0 0
38 41 2 0 0 0 0
38 69 1 0 0 0 0
39 40 2 0 0 0 0
39 70 1 0 0 0 0
40 41 1 0 0 0 0
40 42 1 0 0 0 0
41 72 1 0 0 0 0
43 74 1 0 0 0 0
43 75 1 0 0 0 0
43 76 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-[(1S)-1,3-dihydroxy-1-(1-tritylimidazol-4-yl)propyl]-N-methylnaphthalene-2-carboxamide
4.2 InChl
InChI=1S/C37H33N3O3/c1-38-35(42)29-18-17-28-24-33(20-19-27(28)23-29)36(43,21-22-41)34-25-40(26-39-34)37(30-11-5-2-6-12-30,31-13-7-3-8-14-31)32-15-9-4-10-16-32/h2-20,23-26,41,43H,21-22H2,1H3,(H,38,42)/t36-/m0/s1
4.3 InChlKey
UXPBYIZHMMSNDJ-BHVANESWSA-N
4.4 Canonical SMILES
CNC(=O)C1=CC2=C(C=C1)C=C(C=C2)C(CCO)(C3=CN(C=N3)C(C4=CC=CC=C4)(C5=CC=CC=C5)C6=CC=CC=C6)O
4.5 lsomeric SMILES
CNC(=O)C1=CC2=C(C=C1)C=C(C=C2)[C@@](CCO)(C3=CN(C=N3)C(C4=CC=CC=C4)(C5=CC=CC=C5)C6=CC=CC=C6)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
