3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
81 86 0 1 0 0 0 0 0999 V2000
-0.8450 -3.2645 1.9256 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2890 -3.4967 -0.3197 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3879 -5.2360 0.9002 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9733 1.0744 -1.6831 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8041 0.1687 0.5570 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0286 -1.2884 2.0428 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.5169 1.4287 0.5431 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5810 1.2501 0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6598 -2.5852 0.6537 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4117 -1.4764 0.8313 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8816 0.4942 -0.4699 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8456 2.0249 -1.1570 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8655 2.4134 1.0278 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8764 -0.5841 -0.1061 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9811 -2.0289 0.2423 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8611 -0.2908 1.8434 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0639 -3.6978 -0.2818 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9417 0.3099 0.4174 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4623 2.1985 -1.1114 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0544 3.1383 0.9475 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9718 0.0099 -1.7749 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5777 2.5369 -2.2282 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9286 2.7176 2.0152 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6365 -1.1107 1.0633 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5596 -2.4259 -0.9596 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8813 -0.5776 0.6909 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2702 -4.2565 0.1751 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4695 -0.9813 -0.5313 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7956 -1.9064 -1.3452 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0923 -0.3590 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1888 2.8841 -2.1369 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3064 4.1676 1.8544 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1226 -0.6592 -2.1924 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9267 3.2226 -3.2539 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1804 3.7470 2.9224 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1827 -0.8435 -1.3050 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5435 3.3962 -3.2081 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3694 4.4720 2.8419 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5551 0.3475 1.5047 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7142 -0.4481 -0.9036 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3696 0.4700 -0.0827 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7912 0.8670 1.1192 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6057 -3.9073 0.0613 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6589 1.0121 -0.4813 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1296 -4.8940 -0.9603 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8380 1.9664 0.3097 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6478 -0.4766 -1.1574 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5374 0.0982 2.5927 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0733 -3.3322 -1.3082 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7472 -4.5560 -0.3407 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8922 0.6321 1.4531 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1379 1.8558 -0.2739 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7869 2.9659 0.1650 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1458 0.0611 -2.4770 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6612 2.4925 -2.2724 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9730 2.2070 2.0848 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1828 -0.8045 2.0046 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0938 -3.1353 -1.6344 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0312 -3.4839 2.2854 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2293 -2.2305 -2.2891 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9132 -0.5133 0.6941 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2644 3.0290 -2.0960 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2267 4.7400 1.7848 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1858 -1.0534 -3.2025 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4984 3.6366 -4.0793 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4464 3.9913 3.6847 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0755 -1.3711 -1.6277 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0373 3.9356 -4.0033 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5633 5.2768 3.5449 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1180 0.6771 2.4451 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1704 -0.7615 -1.8413 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2517 1.6022 1.7727 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2340 -3.0124 0.0718 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6256 -4.3255 1.0740 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5093 -5.7955 -0.9905 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1070 -4.4578 -1.9646 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1575 -5.1851 -0.7267 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2607 1.2787 1.5130 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0745 2.6669 1.1138 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5518 1.1390 0.3190 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8793 2.4756 -0.6563 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 59 1 0 0 0 0
2 27 1 0 0 0 0
2 43 1 0 0 0 0
3 27 2 0 0 0 0
4 44 2 0 0 0 0
5 8 1 0 0 0 0
5 14 1 0 0 0 0
5 16 1 0 0 0 0
6 10 1 0 0 0 0
6 16 2 0 0 0 0
7 44 1 0 0 0 0
7 46 1 0 0 0 0
7 78 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
9 10 1 0 0 0 0
9 15 1 0 0 0 0
9 17 1 0 0 0 0
10 14 2 0 0 0 0
11 18 2 0 0 0 0
11 21 1 0 0 0 0
12 19 2 0 0 0 0
12 22 1 0 0 0 0
13 20 2 0 0 0 0
13 23 1 0 0 0 0
14 47 1 0 0 0 0
15 24 2 0 0 0 0
15 25 1 0 0 0 0
16 48 1 0 0 0 0
17 27 1 0 0 0 0
17 49 1 0 0 0 0
17 50 1 0 0 0 0
18 30 1 0 0 0 0
18 51 1 0 0 0 0
19 31 1 0 0 0 0
19 52 1 0 0 0 0
20 32 1 0 0 0 0
20 53 1 0 0 0 0
21 33 2 0 0 0 0
21 54 1 0 0 0 0
22 34 2 0 0 0 0
22 55 1 0 0 0 0
23 35 2 0 0 0 0
23 56 1 0 0 0 0
24 26 1 0 0 0 0
24 57 1 0 0 0 0
25 29 2 0 0 0 0
25 58 1 0 0 0 0
26 28 2 0 0 0 0
26 39 1 0 0 0 0
28 29 1 0 0 0 0
28 40 1 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 38 2 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 38 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 69 1 0 0 0 0
39 42 2 0 0 0 0
39 70 1 0 0 0 0
40 41 2 0 0 0 0
40 71 1 0 0 0 0
41 42 1 0 0 0 0
41 44 1 0 0 0 0
42 72 1 0 0 0 0
43 45 1 0 0 0 0
43 73 1 0 0 0 0
43 74 1 0 0 0 0
45 75 1 0 0 0 0
45 76 1 0 0 0 0
45 77 1 0 0 0 0
46 79 1 0 0 0 0
46 80 1 0 0 0 0
46 81 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl (3S)-3-hydroxy-3-[6-(methylcarbamoyl)naphthalen-2-yl]-3-(1-tritylimidazol-4-yl)propanoate
4.2 InChl
InChI=1S/C39H35N3O4/c1-3-46-36(43)25-38(45,34-22-21-28-23-30(37(44)40-2)20-19-29(28)24-34)35-26-42(27-41-35)39(31-13-7-4-8-14-31,32-15-9-5-10-16-32)33-17-11-6-12-18-33/h4-24,26-27,45H,3,25H2,1-2H3,(H,40,44)/t38-/m0/s1
4.3 InChlKey
BOGKEOCJODWKEP-LHEWISCISA-N
4.4 Canonical SMILES
CCOC(=O)CC(C1=CC2=C(C=C1)C=C(C=C2)C(=O)NC)(C3=CN(C=N3)C(C4=CC=CC=C4)(C5=CC=CC=C5)C6=CC=CC=C6)O
4.5 lsomeric SMILES
CCOC(=O)C[C@](C1=CC2=C(C=C1)C=C(C=C2)C(=O)NC)(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
