3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
79 83 0 1 0 0 0 0 0999 V2000
-4.4489 -2.4062 0.0099 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8176 0.4644 -0.7212 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5946 -1.7940 -1.1902 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1475 1.4024 1.3119 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3455 4.2695 2.5052 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0936 4.3762 0.9989 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8973 1.0997 -0.2924 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4526 2.0632 -0.0964 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1874 -0.2372 -0.5411 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1663 0.7092 -0.6091 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3617 -2.0191 -0.1371 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3608 -4.1920 1.4033 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9871 -3.7738 0.0937 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7574 -4.6340 1.0595 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2840 -5.2372 1.4887 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8747 -4.6371 1.4838 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4902 0.9516 -1.0179 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4654 2.0173 -1.4916 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5840 2.5026 0.9935 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3605 -4.3690 0.0680 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7220 1.8758 -0.9401 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8074 2.6572 0.3733 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6474 -1.5064 -0.6316 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7257 2.1217 -1.3666 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6815 1.4725 0.1686 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6931 3.2391 -2.0241 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3651 2.4647 -0.3239 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3524 1.4562 -2.6195 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9184 -3.5772 0.0846 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1153 3.8166 1.4752 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9639 -2.2964 -0.3123 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0732 -0.0782 -0.5643 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1589 -1.4395 -0.3341 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7440 5.5249 3.0650 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3630 0.1330 -0.4168 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4623 -1.2476 -0.1758 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5240 0.9014 -0.4522 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7202 -1.8115 0.0223 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7784 0.3279 -0.2531 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8769 -1.0348 -0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1473 0.4442 -0.0794 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2675 -3.4460 2.1851 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6583 -4.2571 -0.8199 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9234 -5.6689 0.7854 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5761 -4.1846 1.6090 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4248 -5.7704 2.4371 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3850 -5.9830 0.6911 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1910 -5.3448 1.9702 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8561 -3.7172 2.0817 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8456 0.6255 -1.8341 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6165 1.7634 1.8009 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1231 -3.8460 -0.5169 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1785 -5.3197 -0.4475 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4277 2.2089 -1.7087 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0353 3.7088 0.1599 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5752 2.2771 1.0541 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8379 3.1326 -1.7711 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0668 1.3848 -2.0920 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0413 -0.1416 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0014 2.9552 -2.8238 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1451 3.7707 -1.2449 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3895 3.9692 -2.4552 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9266 1.6472 0.1358 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8148 2.9956 0.4589 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1156 3.1778 -0.6897 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7432 1.0857 -3.4517 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9862 0.6327 -2.2730 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0189 2.2300 -3.0175 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8106 -4.0875 0.4361 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0392 -1.8318 -0.6425 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0521 5.7711 3.8748 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7552 5.4519 3.4766 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6910 6.3114 2.3061 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4538 1.9719 -0.6383 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8107 -2.8797 0.2099 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8132 -1.5564 0.1500 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9286 1.2084 -0.1448 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3532 -0.2928 -0.8630 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2072 0.0096 0.9242 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 23 1 0 0 0 0
2 21 1 0 0 0 0
2 32 1 0 0 0 0
3 23 2 0 0 0 0
4 25 2 0 0 0 0
5 30 1 0 0 0 0
5 34 1 0 0 0 0
6 30 2 0 0 0 0
7 39 1 0 0 0 0
7 41 1 0 0 0 0
8 19 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 17 1 0 0 0 0
9 23 1 0 0 0 0
9 59 1 0 0 0 0
10 32 2 0 0 0 0
10 35 1 0 0 0 0
11 33 2 0 0 0 0
11 36 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 42 1 0 0 0 0
13 14 1 0 0 0 0
13 43 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
15 16 1 0 0 0 0
15 46 1 0 0 0 0
15 47 1 0 0 0 0
16 20 1 0 0 0 0
16 48 1 0 0 0 0
16 49 1 0 0 0 0
17 18 1 0 0 0 0
17 25 1 0 0 0 0
17 50 1 0 0 0 0
18 26 1 0 0 0 0
18 27 1 0 0 0 0
18 28 1 0 0 0 0
19 22 1 0 0 0 0
19 30 1 0 0 0 0
19 51 1 0 0 0 0
20 29 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
21 22 1 0 0 0 0
21 24 1 0 0 0 0
21 54 1 0 0 0 0
22 55 1 0 0 0 0
22 56 1 0 0 0 0
24 57 1 0 0 0 0
24 58 1 0 0 0 0
26 60 1 0 0 0 0
26 61 1 0 0 0 0
26 62 1 0 0 0 0
27 63 1 0 0 0 0
27 64 1 0 0 0 0
27 65 1 0 0 0 0
28 66 1 0 0 0 0
28 67 1 0 0 0 0
28 68 1 0 0 0 0
29 31 2 0 0 0 0
29 69 1 0 0 0 0
31 33 1 0 0 0 0
31 70 1 0 0 0 0
32 33 1 0 0 0 0
34 71 1 0 0 0 0
34 72 1 0 0 0 0
34 73 1 0 0 0 0
35 36 2 0 0 0 0
35 37 1 0 0 0 0
36 38 1 0 0 0 0
37 39 2 0 0 0 0
37 74 1 0 0 0 0
38 40 2 0 0 0 0
38 75 1 0 0 0 0
39 40 1 0 0 0 0
40 76 1 0 0 0 0
41 77 1 0 0 0 0
41 78 1 0 0 0 0
41 79 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (1R,13E,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),6,8,11,13-hexaene-27-carboxylate
4.2 InChl
InChI=1S/C30H38N4O7/c1-30(2,3)25-27(35)34-16-19(15-23(34)28(36)39-5)40-26-21(31-20-12-11-18(38-4)14-22(20)32-26)10-8-6-7-9-17-13-24(17)41-29(37)33-25/h8,10-12,14,17,19,23-25H,6-7,9,13,15-16H2,1-5H3,(H,33,37)/b10-8+/t17-,19-,23+,24-,25-/m1/s1
4.3 InChlKey
FECQATNLQHJOIB-IZMSVSEVSA-N
4.4 Canonical SMILES
CC(C)(C)C1C(=O)N2CC(CC2C(=O)OC)OC3=NC4=C(C=CC(=C4)OC)N=C3C=CCCCC5CC5OC(=O)N1
4.5 lsomeric SMILES
CC(C)(C)[C@H]1C(=O)N2C[C@@H](C[C@H]2C(=O)OC)OC3=NC4=C(C=CC(=C4)OC)N=C3/C=C/CCC[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
