3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
71 74 0 1 0 0 0 0 0999 V2000
-3.4717 0.9525 -0.5659 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8253 0.5736 -1.1001 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7219 2.9721 -1.3618 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2042 1.7829 0.6499 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8806 -2.3374 1.6398 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3827 1.6229 -0.0319 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0458 2.5337 -0.8656 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8864 0.3805 -1.1041 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6092 -0.0472 -0.9383 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9576 -1.3674 -1.3244 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8658 -0.2565 0.5473 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8717 -2.2214 -0.2017 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4288 -1.5398 0.9468 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7140 1.1535 -1.2165 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5026 -1.7693 -2.5697 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4526 0.6160 1.4494 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2107 2.4666 0.0082 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3183 -3.4861 -0.3185 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5694 -1.9551 2.2609 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1756 2.8987 1.4387 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9448 -3.0436 -2.6869 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5939 0.1971 2.7735 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8528 -3.8935 -1.5721 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1560 -1.0757 3.1755 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9256 1.7317 -0.7000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9387 3.6678 2.1563 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6010 1.6926 2.2817 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5369 1.9477 -0.7129 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2419 2.0857 -1.5408 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9580 3.2481 -2.2107 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1478 1.4045 -0.5168 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8278 -0.4724 -0.4803 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1007 -0.3338 0.8806 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4825 -1.4521 -1.2268 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6832 -2.1546 0.7484 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0285 -1.1748 1.4950 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4103 -2.2931 -0.6124 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6747 -3.0542 1.4061 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5710 0.0461 -1.4566 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1799 2.0744 -0.8458 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5458 1.2564 -2.2954 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5755 -1.1181 -3.4338 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7962 1.5976 1.1425 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4157 3.3709 -0.5796 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0388 3.5737 1.3864 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2422 -4.1546 0.5326 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2380 -2.9357 2.5861 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5781 -3.3844 -3.6515 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0493 0.8617 3.5029 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4150 -4.8815 -1.6877 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2769 -1.3801 4.2119 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3482 0.7211 0.4340 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5936 4.0296 3.1308 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8194 3.0394 2.3255 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2481 4.5371 1.5667 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2176 0.9775 2.4129 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4506 1.1635 1.8395 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9125 2.0188 3.2805 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0444 3.4756 -0.4863 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9428 1.3583 -2.3051 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2752 3.9966 -1.4755 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3026 3.7469 -2.9326 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8534 2.9049 -2.7395 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7480 0.2093 -2.0976 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6330 0.3971 1.5249 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2792 -1.5705 -2.2880 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2340 -1.0592 2.5561 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9140 -3.0509 -1.2066 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2855 -3.4196 2.3629 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9026 -3.9262 0.7835 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4962 -2.9503 2.0768 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 28 1 0 0 0 0
2 25 2 0 0 0 0
3 28 2 0 0 0 0
4 31 2 0 0 0 0
5 38 1 0 0 0 0
5 71 1 0 0 0 0
6 17 1 0 0 0 0
6 28 1 0 0 0 0
6 52 1 0 0 0 0
7 25 1 0 0 0 0
7 29 1 0 0 0 0
7 59 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
8 64 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 14 1 0 0 0 0
9 39 1 0 0 0 0
10 12 1 0 0 0 0
10 15 2 0 0 0 0
11 13 1 0 0 0 0
11 16 2 0 0 0 0
12 13 1 0 0 0 0
12 18 2 0 0 0 0
13 19 2 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 21 1 0 0 0 0
15 42 1 0 0 0 0
16 22 1 0 0 0 0
16 43 1 0 0 0 0
17 20 1 0 0 0 0
17 25 1 0 0 0 0
17 44 1 0 0 0 0
18 23 1 0 0 0 0
18 46 1 0 0 0 0
19 24 1 0 0 0 0
19 47 1 0 0 0 0
20 26 1 0 0 0 0
20 27 1 0 0 0 0
20 45 1 0 0 0 0
21 23 2 0 0 0 0
21 48 1 0 0 0 0
22 24 2 0 0 0 0
22 49 1 0 0 0 0
23 50 1 0 0 0 0
24 51 1 0 0 0 0
26 53 1 0 0 0 0
26 54 1 0 0 0 0
26 55 1 0 0 0 0
27 56 1 0 0 0 0
27 57 1 0 0 0 0
27 58 1 0 0 0 0
29 30 1 0 0 0 0
29 31 1 0 0 0 0
29 60 1 0 0 0 0
30 61 1 0 0 0 0
30 62 1 0 0 0 0
30 63 1 0 0 0 0
32 33 2 0 0 0 0
32 34 1 0 0 0 0
33 36 1 0 0 0 0
33 65 1 0 0 0 0
34 37 2 0 0 0 0
34 66 1 0 0 0 0
35 36 2 0 0 0 0
35 37 1 0 0 0 0
35 38 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
38 70 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
4.2 InChl
InChI=1S/C30H33N3O5/c1-18(2)27(29(36)31-19(3)28(35)32-21-14-12-20(16-34)13-15-21)33-30(37)38-17-26-24-10-6-4-8-22(24)23-9-5-7-11-25(23)26/h4-15,18-19,26-27,34H,16-17H2,1-3H3,(H,31,36)(H,32,35)(H,33,37)/t19-,27-/m0/s1
4.3 InChlKey
PIEQFKSWCKVBTP-PPHZAIPVSA-N
4.4 Canonical SMILES
CC(C)C(C(=O)NC(C)C(=O)NC1=CC=C(C=C1)CO)NC(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24
4.5 lsomeric SMILES
C[C@@H](C(=O)NC1=CC=C(C=C1)CO)NC(=O)[C@H](C(C)C)NC(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24
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
