3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
90 95 0 1 0 0 0 0 0999 V2000
7.2143 1.1593 -0.3804 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3544 2.0707 -1.9902 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3215 -0.0063 2.8034 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4492 1.8917 1.8912 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5129 2.2929 0.2093 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4119 0.6311 1.4967 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6440 -2.3489 -1.7775 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7378 -3.7944 0.0351 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9025 1.0555 -0.5911 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3948 1.3176 -0.4914 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8127 -2.6603 -0.4822 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0927 1.7547 -1.0731 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2701 0.1250 0.4568 C 0 0 1 0 0 0 0 0 0 0 0 0
6.7702 -0.0325 0.2940 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6254 1.2673 -1.0956 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0792 3.2404 -0.7092 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3313 1.5744 -2.5750 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5245 0.4340 -0.4875 C 0 0 2 0 0 0 0 0 0 0 0 0
7.1480 -1.2567 -0.5305 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9583 0.7879 1.7668 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3059 -0.8286 -1.3100 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1979 -1.6862 -0.7496 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7050 1.4969 0.7713 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2745 -2.5345 0.3798 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3657 1.8899 -0.5424 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8802 1.5654 1.7361 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0749 -1.7798 -1.2542 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5763 2.4282 1.1588 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0183 -3.1359 0.5380 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4285 1.3463 0.5002 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7378 2.1621 -0.3418 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0535 1.9629 1.0561 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3111 -2.8427 1.2855 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7845 2.0094 -1.7944 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8894 1.3125 3.0983 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2179 -4.0421 1.5893 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5422 2.5487 -1.4015 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2514 2.1011 1.7385 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1579 -3.0070 -0.6942 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0737 -3.7416 2.3272 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5956 2.3988 -2.8619 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0967 1.4518 3.7854 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 -4.3322 2.4751 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9612 2.6651 -2.6675 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2664 1.8415 3.1119 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0125 -2.6231 -2.0928 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8766 -2.2208 -0.8985 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3763 -1.7942 -3.3227 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1539 -4.1153 -2.3896 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7179 -0.8128 0.3867 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3080 -0.0871 1.2465 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0117 3.7241 -1.0222 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2434 3.7713 -1.1750 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0108 3.3824 0.3744 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5896 2.1055 -3.1789 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3248 1.9424 -2.8560 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2966 0.5184 -2.8606 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7268 0.1819 0.5544 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6355 -1.2711 -1.4968 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8940 -2.1780 0.0029 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2226 -1.2577 -0.7415 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2268 -1.4227 -1.3589 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0640 -0.5667 -2.3493 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2677 1.9482 -1.2784 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3690 0.4561 0.6845 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5148 -1.2809 -2.1079 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2176 2.2470 2.1794 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8970 3.4771 1.1304 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1263 0.4102 3.6698 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2937 -2.3943 1.1833 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7368 1.7912 -1.9643 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9892 1.0101 3.6218 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1812 -4.5193 1.7314 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5979 2.7593 -1.2669 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1625 2.4032 1.2328 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8717 -3.9800 3.0248 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1681 2.4934 -3.8566 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1338 1.2570 4.8539 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6539 -5.0303 3.2904 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5731 2.9655 -3.5141 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1947 1.9434 3.6680 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9314 -2.1596 -1.1915 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5784 -1.2400 -0.5112 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8419 -2.9210 -0.0600 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7227 -2.0433 -4.1665 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4150 -1.9537 -3.6297 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2339 -0.7261 -3.1260 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1173 -4.3209 -2.8711 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1195 -4.7571 -1.5056 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3608 -4.4565 -3.0650 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 14 1 0 0 0 0
2 15 2 0 0 0 0
3 20 1 0 0 0 0
3 69 1 0 0 0 0
4 20 2 0 0 0 0
5 28 1 0 0 0 0
5 30 1 0 0 0 0
6 30 2 0 0 0 0
7 39 1 0 0 0 0
7 46 1 0 0 0 0
8 39 2 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
9 15 1 0 0 0 0
10 18 1 0 0 0 0
10 30 1 0 0 0 0
10 64 1 0 0 0 0
11 27 1 0 0 0 0
11 29 1 0 0 0 0
11 39 1 0 0 0 0
12 16 1 0 0 0 0
12 17 1 0 0 0 0
13 14 1 0 0 0 0
13 20 1 0 0 0 0
13 50 1 0 0 0 0
14 19 1 0 0 0 0
14 51 1 0 0 0 0
15 18 1 0 0 0 0
16 52 1 0 0 0 0
16 53 1 0 0 0 0
16 54 1 0 0 0 0
17 55 1 0 0 0 0
17 56 1 0 0 0 0
17 57 1 0 0 0 0
18 21 1 0 0 0 0
18 58 1 0 0 0 0
19 59 1 0 0 0 0
19 60 1 0 0 0 0
19 61 1 0 0 0 0
21 22 1 0 0 0 0
21 62 1 0 0 0 0
21 63 1 0 0 0 0
22 24 1 0 0 0 0
22 27 2 0 0 0 0
23 25 1 0 0 0 0
23 26 1 0 0 0 0
23 28 1 0 0 0 0
23 65 1 0 0 0 0
24 29 1 0 0 0 0
24 33 2 0 0 0 0
25 31 1 0 0 0 0
25 34 2 0 0 0 0
26 32 1 0 0 0 0
26 35 2 0 0 0 0
27 66 1 0 0 0 0
28 67 1 0 0 0 0
28 68 1 0 0 0 0
29 36 2 0 0 0 0
31 32 1 0 0 0 0
31 37 2 0 0 0 0
32 38 2 0 0 0 0
33 40 1 0 0 0 0
33 70 1 0 0 0 0
34 41 1 0 0 0 0
34 71 1 0 0 0 0
35 42 1 0 0 0 0
35 72 1 0 0 0 0
36 43 1 0 0 0 0
36 73 1 0 0 0 0
37 44 1 0 0 0 0
37 74 1 0 0 0 0
38 45 1 0 0 0 0
38 75 1 0 0 0 0
40 43 2 0 0 0 0
40 76 1 0 0 0 0
41 44 2 0 0 0 0
41 77 1 0 0 0 0
42 45 2 0 0 0 0
42 78 1 0 0 0 0
43 79 1 0 0 0 0
44 80 1 0 0 0 0
45 81 1 0 0 0 0
46 47 1 0 0 0 0
46 48 1 0 0 0 0
46 49 1 0 0 0 0
47 82 1 0 0 0 0
47 83 1 0 0 0 0
47 84 1 0 0 0 0
48 85 1 0 0 0 0
48 86 1 0 0 0 0
48 87 1 0 0 0 0
49 88 1 0 0 0 0
49 89 1 0 0 0 0
49 90 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4S,5R)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]-2,2,5-trimethyl-1,3-oxazolidine-4-carboxylic acid
4.2 InChl
InChI=1S/C38H41N3O8/c1-22-32(34(43)44)41(38(5,6)48-22)33(42)30(19-23-20-40(36(46)49-37(2,3)4)31-18-12-11-13-24(23)31)39-35(45)47-21-29-27-16-9-7-14-25(27)26-15-8-10-17-28(26)29/h7-18,20,22,29-30,32H,19,21H2,1-6H3,(H,39,45)(H,43,44)/t22-,30+,32+/m1/s1
4.3 InChlKey
XCLJOQSZEAUSDT-UBUDTRSQSA-N
4.4 Canonical SMILES
CC1C(N(C(O1)(C)C)C(=O)C(CC2=CN(C3=CC=CC=C32)C(=O)OC(C)(C)C)NC(=O)OCC4C5=CC=CC=C5C6=CC=CC=C46)C(=O)O
4.5 lsomeric SMILES
C[C@@H]1[C@H](N(C(O1)(C)C)C(=O)[C@H](CC2=CN(C3=CC=CC=C32)C(=O)OC(C)(C)C)NC(=O)OCC4C5=CC=CC=C5C6=CC=CC=C46)C(=O)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
