3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
79 82 0 1 0 0 0 0 0999 V2000
6.0738 -0.6502 -1.0333 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.2709 1.3290 0.4622 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9826 2.6949 2.2861 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9285 -3.5376 -0.5501 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8583 0.5081 -1.8788 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0777 -1.6374 -1.3812 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1935 4.2393 -1.4917 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2079 5.8609 -0.2706 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6198 2.8689 0.4166 N 0 0 0 0 0 0 0 0 0 0 0 0
6.3252 -0.1372 0.5800 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4090 1.1956 0.7982 N 0 0 0 0 0 0 0 0 0 0 0 0
5.9228 0.8729 2.6347 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9065 -0.3899 0.1841 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8257 -1.3671 0.9028 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8339 0.1722 -0.8839 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1065 -1.3692 0.3054 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1115 -0.4248 -0.7909 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3554 0.6874 1.1096 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5333 -2.1893 1.9789 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5508 1.1161 -1.8576 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1097 -2.1923 0.7908 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1210 -0.0708 -1.6712 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5445 -3.0183 2.4678 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5684 1.4725 -2.7445 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8204 -3.0193 1.8801 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8412 0.8855 -2.6516 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2263 3.9466 0.8748 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4580 3.4425 1.6320 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6510 2.3358 1.1610 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3832 2.5449 0.8015 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5413 -1.5179 -0.8833 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4409 -2.6198 -0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5615 2.0489 1.6328 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4311 -1.0987 -1.6164 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2301 -3.3026 0.0822 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5943 4.8029 -0.3221 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1200 -2.8836 -0.6509 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2204 -1.7815 -1.5001 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6251 -3.0783 0.7581 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5003 0.0769 -2.5359 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1124 -4.4849 0.9907 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4635 0.7085 1.3536 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1521 -3.0397 -1.3359 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1042 -0.9495 -0.3133 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1263 1.4233 1.3727 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9785 0.2373 2.0360 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5481 -2.1973 2.4320 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5691 1.5684 -1.9409 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0992 -2.2059 0.3461 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1083 -0.5169 -1.6136 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3433 -3.6729 3.3117 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3746 2.2111 -3.5179 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5916 -3.6738 2.2776 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6177 1.1784 -3.3536 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3742 4.5777 1.5411 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0331 4.3043 1.9939 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1272 2.8874 2.5192 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7597 3.0922 -0.0709 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8279 1.6814 0.4153 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4403 2.4626 -0.4972 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1854 1.4827 2.4936 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1322 2.9106 2.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3887 -1.4132 -2.0906 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1307 -0.5499 1.0677 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4877 -4.0615 1.2161 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5171 -3.2201 0.1481 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8285 -2.3983 1.5888 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5404 0.2086 -3.0534 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2183 -0.0785 -3.3471 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6434 1.0167 -1.9948 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7304 -5.3126 0.6270 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0885 -4.8663 1.0596 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4031 -4.2207 2.0134 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4478 4.7849 -2.2662 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7781 0.4257 2.9468 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4304 1.4399 3.3157 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0550 -3.1224 -2.4084 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4335 -2.0232 -1.0397 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0183 -3.6779 -1.1317 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 2 0 0 0 0
1 6 2 0 0 0 0
1 10 1 0 0 0 0
1 31 1 0 0 0 0
2 18 1 0 0 0 0
2 29 1 0 0 0 0
3 29 2 0 0 0 0
4 37 1 0 0 0 0
4 43 1 0 0 0 0
7 36 1 0 0 0 0
7 74 1 0 0 0 0
8 36 2 0 0 0 0
9 27 1 0 0 0 0
9 29 1 0 0 0 0
9 60 1 0 0 0 0
10 42 1 0 0 0 0
10 64 1 0 0 0 0
11 33 1 0 0 0 0
11 42 2 0 0 0 0
12 42 1 0 0 0 0
12 75 1 0 0 0 0
12 76 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 18 1 0 0 0 0
13 44 1 0 0 0 0
14 16 1 0 0 0 0
14 19 2 0 0 0 0
15 17 1 0 0 0 0
15 20 2 0 0 0 0
16 17 1 0 0 0 0
16 21 2 0 0 0 0
17 22 2 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 23 1 0 0 0 0
19 47 1 0 0 0 0
20 24 1 0 0 0 0
20 48 1 0 0 0 0
21 25 1 0 0 0 0
21 49 1 0 0 0 0
22 26 1 0 0 0 0
22 50 1 0 0 0 0
23 25 2 0 0 0 0
23 51 1 0 0 0 0
24 26 2 0 0 0 0
24 52 1 0 0 0 0
25 53 1 0 0 0 0
26 54 1 0 0 0 0
27 28 1 0 0 0 0
27 36 1 0 0 0 0
27 55 1 0 0 0 0
28 30 1 0 0 0 0
28 56 1 0 0 0 0
28 57 1 0 0 0 0
30 33 1 0 0 0 0
30 58 1 0 0 0 0
30 59 1 0 0 0 0
31 32 2 0 0 0 0
31 34 1 0 0 0 0
32 35 1 0 0 0 0
32 39 1 0 0 0 0
33 61 1 0 0 0 0
33 62 1 0 0 0 0
34 38 2 0 0 0 0
34 40 1 0 0 0 0
35 37 2 0 0 0 0
35 41 1 0 0 0 0
37 38 1 0 0 0 0
38 63 1 0 0 0 0
39 65 1 0 0 0 0
39 66 1 0 0 0 0
39 67 1 0 0 0 0
40 68 1 0 0 0 0
40 69 1 0 0 0 0
40 70 1 0 0 0 0
41 71 1 0 0 0 0
41 72 1 0 0 0 0
41 73 1 0 0 0 0
43 77 1 0 0 0 0
43 78 1 0 0 0 0
43 79 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid
4.2 InChl
InChI=1S/C31H36N4O7S/c1-18-16-27(41-4)19(2)20(3)28(18)43(39,40)35-30(32)33-15-9-14-26(29(36)37)34-31(38)42-17-25-23-12-7-5-10-21(23)22-11-6-8-13-24(22)25/h5-8,10-13,16,25-26H,9,14-15,17H2,1-4H3,(H,34,38)(H,36,37)(H3,32,33,35)/t26-/m0/s1
4.3 InChlKey
LKGHIEITYHYVED-SANMLTNESA-N
4.4 Canonical SMILES
CC1=CC(=C(C(=C1S(=O)(=O)NC(=NCCCC(C(=O)O)NC(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24)N)C)C)OC
4.5 lsomeric SMILES
CC1=CC(=C(C(=C1S(=O)(=O)NC(=NCCC[C@@H](C(=O)O)NC(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24)N)C)C)OC
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
