3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
80 86 0 1 0 0 0 0 0999 V2000
-3.4239 1.0190 0.7901 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8235 2.1792 1.9596 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2541 4.8954 -0.9829 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2883 6.0113 -0.9589 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9680 0.3921 -0.5921 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0653 0.7511 -1.6797 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2218 2.5982 -0.2872 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1130 -0.2349 0.0161 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2338 -1.1008 1.5366 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3909 -1.0395 0.5497 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1937 -1.8751 0.7396 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0530 -1.7094 -0.6479 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7049 -2.2221 -0.5314 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1461 -1.7891 -0.2222 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4680 0.2212 -0.6390 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9429 0.1883 1.5184 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7448 0.2799 1.9552 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6815 1.7343 -0.6113 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5060 1.9814 -1.2805 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6349 -0.4537 0.7194 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9169 -2.2479 1.1270 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9752 -0.1715 -1.2438 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2281 3.2598 -1.5723 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9607 -1.7888 -1.6916 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9327 -2.9401 -1.4301 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2400 3.6400 -0.4823 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0285 -2.6631 0.8586 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6816 -0.2136 -0.1059 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9512 0.9093 2.1583 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2924 -2.2937 -1.5144 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4566 1.0602 -1.7534 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7833 -0.1559 2.2133 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5490 -0.5338 -0.3327 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1391 -2.9713 0.2211 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2151 -1.1941 -1.5268 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6417 -3.3133 -1.0453 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4291 1.9575 0.9162 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0576 -4.0416 0.6473 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8836 0.1907 -0.6870 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8001 1.2856 3.4930 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3214 -3.6722 -1.7257 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6586 1.4643 -2.3344 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6323 0.2205 3.5479 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2040 -4.5461 -0.6447 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8720 1.0295 -1.8012 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6408 0.9413 4.1877 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9097 4.9615 -0.8307 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5341 -1.6966 2.4068 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5315 0.8183 2.4957 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8822 0.1738 2.6242 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3471 2.4423 -0.1337 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8986 0.0532 1.6411 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5257 -1.9894 2.1048 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8314 -1.2267 -1.4288 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7414 3.1515 -2.5369 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5042 4.0665 -1.7032 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7182 -2.2971 -2.6189 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3073 -3.2130 -2.4110 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7172 3.8007 0.4686 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9600 -2.3417 1.8895 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7195 -0.8807 0.7514 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8486 1.2629 1.6694 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3765 -1.6400 -2.3780 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5539 1.3936 -2.2496 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9793 -0.7130 1.7406 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5317 -0.0818 -0.2278 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1340 -3.2759 0.4983 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9434 -1.2440 -2.3320 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0168 -3.8763 -1.7337 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8138 2.3409 -1.0714 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9762 -4.7228 1.4893 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8283 -0.1513 -0.2745 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5787 1.8587 3.9882 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4333 -4.0654 -2.7319 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6506 2.1078 -3.2094 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7283 -0.0456 4.0880 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2281 -5.6193 -0.8091 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8077 1.3412 -2.2559 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5215 1.2376 5.2257 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6418 5.7692 -1.2031 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 37 1 0 0 0 0
2 37 2 0 0 0 0
3 47 1 0 0 0 0
3 80 1 0 0 0 0
4 47 2 0 0 0 0
5 8 1 0 0 0 0
5 18 1 0 0 0 0
5 22 1 0 0 0 0
6 19 1 0 0 0 0
6 22 2 0 0 0 0
7 26 1 0 0 0 0
7 37 1 0 0 0 0
7 70 1 0 0 0 0
8 14 1 0 0 0 0
8 15 1 0 0 0 0
8 16 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 17 1 0 0 0 0
9 48 1 0 0 0 0
10 12 1 0 0 0 0
10 20 2 0 0 0 0
11 13 1 0 0 0 0
11 21 2 0 0 0 0
12 13 1 0 0 0 0
12 24 2 0 0 0 0
13 25 2 0 0 0 0
14 27 2 0 0 0 0
14 30 1 0 0 0 0
15 28 2 0 0 0 0
15 31 1 0 0 0 0
16 29 2 0 0 0 0
16 32 1 0 0 0 0
17 49 1 0 0 0 0
17 50 1 0 0 0 0
18 19 2 0 0 0 0
18 51 1 0 0 0 0
19 23 1 0 0 0 0
20 33 1 0 0 0 0
20 52 1 0 0 0 0
21 34 1 0 0 0 0
21 53 1 0 0 0 0
22 54 1 0 0 0 0
23 26 1 0 0 0 0
23 55 1 0 0 0 0
23 56 1 0 0 0 0
24 35 1 0 0 0 0
24 57 1 0 0 0 0
25 36 1 0 0 0 0
25 58 1 0 0 0 0
26 47 1 0 0 0 0
26 59 1 0 0 0 0
27 38 1 0 0 0 0
27 60 1 0 0 0 0
28 39 1 0 0 0 0
28 61 1 0 0 0 0
29 40 1 0 0 0 0
29 62 1 0 0 0 0
30 41 2 0 0 0 0
30 63 1 0 0 0 0
31 42 2 0 0 0 0
31 64 1 0 0 0 0
32 43 2 0 0 0 0
32 65 1 0 0 0 0
33 35 2 0 0 0 0
33 66 1 0 0 0 0
34 36 2 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
38 44 2 0 0 0 0
38 71 1 0 0 0 0
39 45 2 0 0 0 0
39 72 1 0 0 0 0
40 46 2 0 0 0 0
40 73 1 0 0 0 0
41 44 1 0 0 0 0
41 74 1 0 0 0 0
42 45 1 0 0 0 0
42 75 1 0 0 0 0
43 46 1 0 0 0 0
43 76 1 0 0 0 0
44 77 1 0 0 0 0
45 78 1 0 0 0 0
46 79 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-tritylimidazol-4-yl)propanoic acid
4.2 InChl
InChI=1S/C40H33N3O4/c44-38(45)37(42-39(46)47-26-36-34-22-12-10-20-32(34)33-21-11-13-23-35(33)36)24-31-25-43(27-41-31)40(28-14-4-1-5-15-28,29-16-6-2-7-17-29)30-18-8-3-9-19-30/h1-23,25,27,36-37H,24,26H2,(H,42,46)(H,44,45)/t37-/m0/s1
4.3 InChlKey
XXMYDXUIZKNHDT-QNGWXLTQSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)N4C=C(N=C4)CC(C(=O)O)NC(=O)OCC5C6=CC=CC=C6C7=CC=CC=C57
4.5 lsomeric SMILES
C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)N4C=C(N=C4)C[C@@H](C(=O)O)NC(=O)OCC5C6=CC=CC=C6C7=CC=CC=C57
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
