3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
87 92 0 1 0 0 0 0 0999 V2000
6.7001 0.4745 -0.0009 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1971 2.3461 -1.6055 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3178 2.9692 0.5110 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7942 -1.3054 2.3214 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3850 0.8949 2.2467 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5070 -4.5113 0.4231 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2926 1.8539 1.7097 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6324 -4.3024 -0.4841 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4478 0.7569 -0.4698 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9881 1.4689 -0.5578 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9576 -2.8341 -1.0305 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7676 1.3606 -0.6661 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5882 -0.4816 0.2689 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0561 -0.8053 0.1178 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2704 1.2860 -0.9813 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0209 0.4755 -0.7416 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8965 2.7290 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1665 1.4252 -2.1427 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7460 -0.4546 -1.9220 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2568 -0.1918 1.7025 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1721 3.3530 1.9676 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4812 -1.2583 -1.7445 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4225 1.8668 2.1807 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0802 3.6484 0.7824 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7663 -1.0198 -2.3673 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7095 3.6670 1.6799 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3655 1.3868 1.2440 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7692 2.4800 0.3861 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3401 -2.3613 -0.9400 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6548 -2.0059 -1.9167 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7127 2.0724 0.6512 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8693 1.0307 3.1368 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2816 4.8563 0.1344 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7551 0.0573 1.2539 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6618 2.5125 -0.6729 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2167 -0.0442 -3.2811 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9888 -2.0315 -2.3663 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2620 -0.3089 3.1462 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1809 4.8886 -0.9329 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4724 -3.9499 -0.3489 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1951 -0.7911 2.2134 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8637 3.7281 -1.3332 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5402 -0.0725 -3.7252 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4126 -1.0539 -3.2723 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9159 -5.6625 1.1679 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3854 -6.7352 0.1861 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2946 -6.1519 1.9599 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0465 -5.2551 2.1115 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9389 -1.2695 -0.1200 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4856 -1.3528 0.9617 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2493 -1.3651 -0.8041 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0743 -0.0907 0.1909 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2212 3.4687 -0.4394 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9215 3.1065 -0.0923 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6885 2.6771 1.0732 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2127 1.7336 -2.2487 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5435 2.1248 -2.7080 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0810 0.4405 -2.6165 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5855 -1.1479 -2.0596 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6873 0.1230 -2.8536 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5327 3.9067 2.8426 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4623 1.7788 -1.3699 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0922 3.4400 2.5564 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5848 4.7369 1.4774 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0700 -2.8472 -0.3057 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1512 1.3995 3.8608 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7602 5.7557 0.4428 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4744 -0.3301 0.5400 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1970 1.6248 -0.9931 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5712 -1.1361 3.2616 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5476 0.7316 -3.6431 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6941 -2.7835 -2.0304 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8416 -0.9885 3.8828 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3570 5.8222 -1.4607 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4835 -1.8389 2.2380 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5591 3.7774 -2.1671 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8885 0.6795 -4.4277 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4407 -1.0632 -3.6249 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4550 -7.7083 0.6866 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6829 -6.8367 -0.6493 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3731 -6.5524 -0.2446 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6637 -5.3666 2.6296 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0589 -7.0366 2.5603 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1240 -6.3999 1.2876 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2164 -6.0331 2.8651 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0106 -5.0992 1.6209 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8007 -4.3251 2.6375 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 26 1 0 0 0 0
3 31 1 0 0 0 0
4 20 1 0 0 0 0
4 70 1 0 0 0 0
5 20 2 0 0 0 0
6 40 1 0 0 0 0
6 45 1 0 0 0 0
7 31 2 0 0 0 0
8 40 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 16 1 0 0 0 0
10 31 1 0 0 0 0
10 62 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
11 40 1 0 0 0 0
12 17 1 0 0 0 0
12 18 1 0 0 0 0
13 14 1 0 0 0 0
13 20 1 0 0 0 0
13 49 1 0 0 0 0
14 50 1 0 0 0 0
14 51 1 0 0 0 0
15 16 1 0 0 0 0
16 19 1 0 0 0 0
16 52 1 0 0 0 0
17 53 1 0 0 0 0
17 54 1 0 0 0 0
17 55 1 0 0 0 0
18 56 1 0 0 0 0
18 57 1 0 0 0 0
18 58 1 0 0 0 0
19 22 1 0 0 0 0
19 59 1 0 0 0 0
19 60 1 0 0 0 0
21 23 1 0 0 0 0
21 24 1 0 0 0 0
21 26 1 0 0 0 0
21 61 1 0 0 0 0
22 25 1 0 0 0 0
22 29 2 0 0 0 0
23 27 1 0 0 0 0
23 32 2 0 0 0 0
24 28 1 0 0 0 0
24 33 2 0 0 0 0
25 30 1 0 0 0 0
25 36 2 0 0 0 0
26 63 1 0 0 0 0
26 64 1 0 0 0 0
27 28 1 0 0 0 0
27 34 2 0 0 0 0
28 35 2 0 0 0 0
29 65 1 0 0 0 0
30 37 2 0 0 0 0
32 38 1 0 0 0 0
32 66 1 0 0 0 0
33 39 1 0 0 0 0
33 67 1 0 0 0 0
34 41 1 0 0 0 0
34 68 1 0 0 0 0
35 42 1 0 0 0 0
35 69 1 0 0 0 0
36 43 1 0 0 0 0
36 71 1 0 0 0 0
37 44 1 0 0 0 0
37 72 1 0 0 0 0
38 41 2 0 0 0 0
38 73 1 0 0 0 0
39 42 2 0 0 0 0
39 74 1 0 0 0 0
41 75 1 0 0 0 0
42 76 1 0 0 0 0
43 44 2 0 0 0 0
43 77 1 0 0 0 0
44 78 1 0 0 0 0
45 46 1 0 0 0 0
45 47 1 0 0 0 0
45 48 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
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
4. 国际命名与标识
4.1 IUPAC Name
3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carboxylic acid
4.2 InChl
InChI=1S/C37H39N3O8/c1-36(2,3)48-35(45)39-19-22(23-12-10-11-17-30(23)39)18-29(32(41)40-31(33(42)43)21-47-37(40,4)5)38-34(44)46-20-28-26-15-8-6-13-24(26)25-14-7-9-16-27(25)28/h6-17,19,28-29,31H,18,20-21H2,1-5H3,(H,38,44)(H,42,43)
4.3 InChlKey
BVOXZEOINKCAMZ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(N(C(CO1)C(=O)O)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
4.5 lsomeric SMILES
-
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
