3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
78 82 0 1 0 0 0 0 0999 V2000
-4.5907 -2.2467 -0.4510 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8786 0.4740 -0.3363 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5685 -1.5214 -1.2524 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2963 1.3591 1.4196 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0493 3.7061 3.2688 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7694 4.5420 1.2741 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9619 1.2404 -0.3818 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4783 2.0514 0.1883 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2597 -0.0324 -0.6965 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5050 -1.9894 -0.2320 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2278 0.7687 -0.3611 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5387 -4.0830 0.8799 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1154 -3.6099 -0.4318 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8957 -4.5590 0.4375 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3811 -5.0353 0.9154 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0465 -4.3803 0.5438 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6686 -3.2152 1.4623 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5171 1.1917 -0.9630 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4473 2.3423 -1.3165 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6734 2.3909 1.3607 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7021 -1.2875 -0.8460 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7561 1.8900 -0.5145 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6636 2.1336 -1.0240 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7503 2.6011 0.8372 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7612 -2.7011 1.2640 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7543 1.5187 0.3201 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0905 -2.3370 -0.1859 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6247 3.6042 -1.6370 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3850 2.6434 -0.1323 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2973 1.9728 -2.5467 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2289 3.6610 1.9260 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2817 -1.4195 -0.2641 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1543 -0.0456 -0.3281 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5862 -1.1915 -0.2698 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4454 0.2047 -0.3348 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8651 -1.7426 -0.2434 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5872 1.0015 -0.3713 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8627 0.4407 -0.3450 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0023 -0.9377 -0.2808 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2357 0.5968 -0.3514 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5181 -3.3849 1.7095 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7172 -4.0197 -1.3538 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7603 -4.1763 0.9666 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0023 -5.5811 0.0950 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5562 -5.8734 0.2296 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3108 -5.4657 1.9215 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2626 -5.1462 0.5871 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0958 -4.0310 -0.4941 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3617 -2.3808 1.3012 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7815 -3.5207 2.5097 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8501 0.9721 -1.7961 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7487 1.5709 2.0831 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4944 2.2799 -1.2238 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9491 1.3986 -1.7759 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7622 3.1472 -1.4241 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4845 2.1940 1.5396 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9699 3.6666 0.6972 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8922 -1.8267 1.9149 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4751 -3.4555 1.6184 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1952 0.0107 -0.3069 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3100 -3.2483 -0.7560 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2274 -1.8743 -0.6777 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2826 4.4121 -1.9800 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0910 3.9930 -0.7695 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9062 3.4155 -2.4415 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9576 1.7781 0.2112 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1261 3.3959 -0.4325 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8612 3.0793 0.7242 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9679 1.1302 -2.3465 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9248 2.8159 -2.8584 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6617 1.7032 -3.3978 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4061 4.5326 3.6585 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9878 -2.8229 -0.1927 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4848 2.0842 -0.4215 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9572 -1.4508 -0.2566 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3863 0.0480 0.5844 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3869 -0.0366 -1.2321 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9965 1.3833 -0.3878 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 21 1 0 0 0 0
2 22 1 0 0 0 0
2 33 1 0 0 0 0
3 21 2 0 0 0 0
4 26 2 0 0 0 0
5 31 1 0 0 0 0
5 72 1 0 0 0 0
6 31 2 0 0 0 0
7 38 1 0 0 0 0
7 40 1 0 0 0 0
8 20 1 0 0 0 0
8 23 1 0 0 0 0
8 26 1 0 0 0 0
9 18 1 0 0 0 0
9 21 1 0 0 0 0
9 60 1 0 0 0 0
10 32 2 0 0 0 0
10 34 1 0 0 0 0
11 33 2 0 0 0 0
11 35 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
12 41 1 0 0 0 0
13 14 1 0 0 0 0
13 42 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 16 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
16 17 1 0 0 0 0
16 47 1 0 0 0 0
16 48 1 0 0 0 0
17 25 1 0 0 0 0
17 49 1 0 0 0 0
17 50 1 0 0 0 0
18 19 1 0 0 0 0
18 26 1 0 0 0 0
18 51 1 0 0 0 0
19 28 1 0 0 0 0
19 29 1 0 0 0 0
19 30 1 0 0 0 0
20 24 1 0 0 0 0
20 31 1 0 0 0 0
20 52 1 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
22 53 1 0 0 0 0
23 54 1 0 0 0 0
23 55 1 0 0 0 0
24 56 1 0 0 0 0
24 57 1 0 0 0 0
25 27 1 0 0 0 0
25 58 1 0 0 0 0
25 59 1 0 0 0 0
27 32 1 0 0 0 0
27 61 1 0 0 0 0
27 62 1 0 0 0 0
28 63 1 0 0 0 0
28 64 1 0 0 0 0
28 65 1 0 0 0 0
29 66 1 0 0 0 0
29 67 1 0 0 0 0
29 68 1 0 0 0 0
30 69 1 0 0 0 0
30 70 1 0 0 0 0
30 71 1 0 0 0 0
32 33 1 0 0 0 0
34 35 2 0 0 0 0
34 36 1 0 0 0 0
35 37 1 0 0 0 0
36 39 2 0 0 0 0
36 73 1 0 0 0 0
37 38 2 0 0 0 0
37 74 1 0 0 0 0
38 39 1 0 0 0 0
39 75 1 0 0 0 0
40 76 1 0 0 0 0
40 77 1 0 0 0 0
40 78 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,18R,20R,24S,27S)-24-tert-butyl-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carboxylic acid
4.2 InChl
InChI=1S/C29H38N4O7/c1-29(2,3)24-26(34)33-15-18(14-22(33)27(35)36)39-25-20(30-19-11-10-17(38-4)13-21(19)31-25)9-7-5-6-8-16-12-23(16)40-28(37)32-24/h10-11,13,16,18,22-24H,5-9,12,14-15H2,1-4H3,(H,32,37)(H,35,36)/t16-,18-,22+,23-,24-/m1/s1
4.3 InChlKey
IVROMYPOGKZNLP-FDOFPDFBSA-N
4.4 Canonical SMILES
CC(C)(C)C1C(=O)N2CC(CC2C(=O)O)OC3=NC4=C(C=CC(=C4)OC)N=C3CCCCCC5CC5OC(=O)N1
4.5 lsomeric SMILES
CC(C)(C)[C@H]1C(=O)N2C[C@@H](C[C@H]2C(=O)O)OC3=NC4=C(C=CC(=C4)OC)N=C3CCCCC[C@@H]5C[C@H]5OC(=O)N1
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
