3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
69 72 0 1 0 0 0 0 0999 V2000
-1.6676 2.1346 -1.4340 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1557 0.2664 3.4906 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9680 -2.5885 -0.5488 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7206 -0.5576 -0.9224 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4002 -1.3563 1.2182 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3085 1.0936 0.1573 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1328 0.4070 -1.0444 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4638 0.9828 1.7439 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9389 1.5676 -0.5065 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2810 0.0571 1.2319 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0474 0.6138 -0.2425 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0961 -0.1943 1.8847 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1506 -0.2134 0.8489 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2934 2.9703 -0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7457 0.8834 0.3242 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5444 1.4769 -0.4011 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2994 0.4719 2.2878 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5889 3.5224 -0.6246 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3526 -0.9568 0.7206 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9508 -0.5486 -0.4776 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0398 1.5997 -0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7945 2.6208 -0.3554 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4061 3.7046 -2.1333 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9977 -1.9375 1.5000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1646 -1.0774 -0.9314 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2265 1.0213 0.7362 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2120 -2.4736 1.0565 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7845 -2.0490 -0.1406 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4516 -0.4379 0.4117 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9592 -1.8905 -1.3856 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5043 -2.1142 -1.7818 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1645 -2.4572 -0.6366 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7094 -2.7287 -1.1203 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2455 -1.8127 -2.8837 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7329 1.5919 -1.5826 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6319 -0.8754 0.7693 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3308 0.6023 2.6030 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0746 -1.1348 2.4473 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4661 3.6601 -0.2229 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4008 2.9628 1.0821 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7977 -0.1788 0.0576 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7695 4.5100 -0.1806 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2471 0.7713 -1.9806 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1956 1.2500 2.3936 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2183 1.5356 -1.1104 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9578 2.6683 0.2074 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3124 2.2326 -1.2358 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7855 2.0580 0.5803 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5763 3.3514 -0.0697 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3007 2.7587 -2.6714 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2747 4.2219 -2.5562 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5244 4.3179 -2.3484 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5641 -2.2787 2.4356 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5595 -0.7068 -1.8690 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1415 1.5643 0.4693 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1251 1.1275 1.8201 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7084 -3.2304 1.6590 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7496 -1.0478 -1.7316 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8471 -2.3510 -2.6255 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4447 -2.6489 -1.9517 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9772 -1.7232 -0.5879 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5477 -3.3483 -1.1480 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9544 -2.7744 0.3879 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8056 -2.1925 -1.4323 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7527 -3.6688 -1.6832 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5668 -3.0157 -0.0756 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4379 -2.8008 -3.3143 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1140 -1.1736 -3.0802 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4015 -1.3604 -3.4171 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 2 0 0 0 0
2 17 2 0 0 0 0
3 28 1 0 0 0 0
3 31 1 0 0 0 0
4 29 1 0 0 0 0
4 30 1 0 0 0 0
5 29 2 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 16 1 0 0 0 0
7 11 1 0 0 0 0
7 20 1 0 0 0 0
7 43 1 0 0 0 0
8 15 1 0 0 0 0
8 17 1 0 0 0 0
8 44 1 0 0 0 0
9 11 1 0 0 0 0
9 14 1 0 0 0 0
9 35 1 0 0 0 0
10 12 1 0 0 0 0
10 17 1 0 0 0 0
10 36 1 0 0 0 0
11 13 2 0 0 0 0
12 13 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 19 1 0 0 0 0
14 18 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 16 1 0 0 0 0
15 21 1 0 0 0 0
15 41 1 0 0 0 0
18 22 1 0 0 0 0
18 23 1 0 0 0 0
18 42 1 0 0 0 0
19 20 2 0 0 0 0
19 24 1 0 0 0 0
20 25 1 0 0 0 0
21 26 1 0 0 0 0
21 45 1 0 0 0 0
21 46 1 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
23 50 1 0 0 0 0
23 51 1 0 0 0 0
23 52 1 0 0 0 0
24 27 2 0 0 0 0
24 53 1 0 0 0 0
25 28 2 0 0 0 0
25 54 1 0 0 0 0
26 29 1 0 0 0 0
26 55 1 0 0 0 0
26 56 1 0 0 0 0
27 28 1 0 0 0 0
27 57 1 0 0 0 0
30 32 1 0 0 0 0
30 33 1 0 0 0 0
30 34 1 0 0 0 0
31 58 1 0 0 0 0
31 59 1 0 0 0 0
31 60 1 0 0 0 0
32 61 1 0 0 0 0
32 62 1 0 0 0 0
32 63 1 0 0 0 0
33 64 1 0 0 0 0
33 65 1 0 0 0 0
33 66 1 0 0 0 0
34 67 1 0 0 0 0
34 68 1 0 0 0 0
34 69 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl 3-[(2S,5S,8S)-14-methoxy-2-(2-methylpropyl)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-5-yl]propanoate
4.2 InChl
InChI=1S/C26H35N3O5/c1-14(2)11-20-23-17(16-8-7-15(33-6)12-19(16)27-23)13-21-24(31)28-18(25(32)29(20)21)9-10-22(30)34-26(3,4)5/h7-8,12,14,18,20-21,27H,9-11,13H2,1-6H3,(H,28,31)/t18-,20-,21-/m0/s1
4.3 InChlKey
NXNRAECHCJZNRF-JBACZVJFSA-N
4.4 Canonical SMILES
CC(C)CC1C2=C(CC3N1C(=O)C(NC3=O)CCC(=O)OC(C)(C)C)C4=C(N2)C=C(C=C4)OC
4.5 lsomeric SMILES
CC(C)C[C@H]1C2=C(C[C@@H]3N1C(=O)[C@@H](NC3=O)CCC(=O)OC(C)(C)C)C4=C(N2)C=C(C=C4)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
