3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
84 86 0 1 0 0 0 0 0999 V2000
0.4155 1.4163 -2.2182 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2007 0.8971 1.8982 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5054 -0.4123 -1.9077 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0653 -2.1035 0.7676 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9858 0.7331 -0.5698 O 0 0 0 0 0 0 0 0 0 0 0 0
10.9957 0.9805 1.1419 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5905 2.1289 -0.0116 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0109 0.4737 -0.1851 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8921 -0.7620 0.2909 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7035 -1.8176 -1.4566 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5929 3.7441 -1.7614 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2059 2.5728 -0.1726 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3227 3.8988 -0.9166 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4922 2.8539 -0.9040 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2343 5.0745 -2.1191 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4678 1.4674 -0.9913 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9630 1.2388 0.9878 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3081 0.5388 0.8124 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3808 -0.8420 -0.6920 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0884 -2.3285 -1.4363 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0318 0.3811 2.1402 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6237 -1.3643 0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9355 -1.0952 -1.0555 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1541 -1.6932 -0.3701 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8849 -0.5520 -0.2936 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4462 -2.7594 -2.8733 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3083 -3.5447 -0.5282 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4784 0.0065 1.9495 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1378 -1.0978 0.3958 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6625 -3.9863 -3.2778 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3646 -0.2374 0.0741 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4334 1.0068 1.8382 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8342 -1.3332 1.8874 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6270 -0.7376 0.7751 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7730 0.6602 1.6613 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1738 -1.6798 1.7104 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8612 0.1037 0.4809 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1431 -0.6829 1.5973 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9463 0.1187 1.5518 C 0 0 1 0 0 0 0 0 0 0 0 0
10.5292 -1.2660 1.7696 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3469 3.2151 -2.6903 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2906 2.6886 0.7964 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5548 4.1279 -1.5298 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4507 4.7119 -0.1909 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0584 2.1574 -1.5268 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1926 3.4237 -0.2837 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5483 5.6857 -2.7144 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5036 5.6443 -1.2233 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1457 4.9175 -2.7052 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9407 1.0448 0.0816 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5455 -0.7935 -1.7737 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9926 0.5979 0.8234 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5393 -0.3614 2.7830 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9857 1.3229 2.7040 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4697 -1.3799 1.0975 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7909 -2.4072 -0.2885 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3656 -1.3509 0.9270 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4154 -1.3690 -2.3217 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0485 -0.5363 -1.3784 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7334 0.4885 0.0186 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2311 -1.9511 -3.5850 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5200 -2.9691 -2.9591 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2808 -3.3000 0.5370 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2930 -3.9940 -0.7036 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5404 -4.3127 -0.6711 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9786 -1.1193 1.4806 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3166 -2.1303 0.0730 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8019 -4.1671 -4.3498 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0102 -4.8907 -2.7694 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5869 -3.8770 -3.1090 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1761 0.8025 0.3693 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5272 -0.2279 -1.0109 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1553 2.0560 1.8837 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0877 -2.1176 1.9744 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8464 -1.7681 0.4749 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4570 -0.7271 1.8578 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5276 1.4362 1.5724 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4620 -2.7257 1.6603 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1859 -0.9529 1.4592 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5245 0.5125 2.4822 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7818 -1.9645 2.1574 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9237 -1.6758 0.8328 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3654 -1.2248 2.4758 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6337 1.8823 1.1007 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 23 2 0 0 0 0
4 24 2 0 0 0 0
5 37 2 0 0 0 0
6 39 1 0 0 0 0
6 84 1 0 0 0 0
7 12 1 0 0 0 0
7 14 1 0 0 0 0
7 17 1 0 0 0 0
8 16 1 0 0 0 0
8 19 1 0 0 0 0
8 52 1 0 0 0 0
9 18 1 0 0 0 0
9 23 1 0 0 0 0
9 57 1 0 0 0 0
10 20 1 0 0 0 0
10 24 1 0 0 0 0
10 58 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
11 15 1 0 0 0 0
11 41 1 0 0 0 0
12 13 1 0 0 0 0
12 16 1 0 0 0 0
12 42 1 0 0 0 0
13 43 1 0 0 0 0
13 44 1 0 0 0 0
14 45 1 0 0 0 0
14 46 1 0 0 0 0
15 47 1 0 0 0 0
15 48 1 0 0 0 0
15 49 1 0 0 0 0
17 18 1 0 0 0 0
18 21 1 0 0 0 0
18 50 1 0 0 0 0
19 22 1 0 0 0 0
19 24 1 0 0 0 0
19 51 1 0 0 0 0
20 23 1 0 0 0 0
20 26 1 0 0 0 0
20 27 1 0 0 0 0
21 28 1 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
22 25 1 0 0 0 0
22 55 1 0 0 0 0
22 56 1 0 0 0 0
25 29 1 0 0 0 0
25 59 1 0 0 0 0
25 60 1 0 0 0 0
26 30 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 32 2 0 0 0 0
28 33 1 0 0 0 0
29 31 1 0 0 0 0
29 66 1 0 0 0 0
29 67 1 0 0 0 0
30 68 1 0 0 0 0
30 69 1 0 0 0 0
30 70 1 0 0 0 0
31 34 1 0 0 0 0
31 71 1 0 0 0 0
31 72 1 0 0 0 0
32 35 1 0 0 0 0
32 73 1 0 0 0 0
33 36 2 0 0 0 0
33 74 1 0 0 0 0
34 37 1 0 0 0 0
34 75 1 0 0 0 0
34 76 1 0 0 0 0
35 38 2 0 0 0 0
35 77 1 0 0 0 0
36 38 1 0 0 0 0
36 78 1 0 0 0 0
37 39 1 0 0 0 0
38 79 1 0 0 0 0
39 40 1 0 0 0 0
39 80 1 0 0 0 0
40 81 1 0 0 0 0
40 82 1 0 0 0 0
40 83 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,6R,9S,12R,14S)-3-benzyl-6-ethyl-9-[(7R)-7-hydroxy-6-oxooctyl]-6,14-dimethyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
4.2 InChl
InChI=1S/C30H44N4O6/c1-5-30(4)29(40)32-23(17-21-12-8-6-9-13-21)28(39)34-18-19(2)16-24(34)27(38)31-22(26(37)33-30)14-10-7-11-15-25(36)20(3)35/h6,8-9,12-13,19-20,22-24,35H,5,7,10-11,14-18H2,1-4H3,(H,31,38)(H,32,40)(H,33,37)/t19-,20+,22-,23-,24+,30+/m0/s1
4.3 InChlKey
NJEYLEUCEPGDMG-QSCRDCPQSA-N
4.4 Canonical SMILES
CC[C@@]1(C(=O)N[C@H](C(=O)N2C[C@H](C[C@@H]2C(=O)N[C@H](C(=O)N1)CCCCCC(=O)[C@@H](C)O)C)CC3=CC=CC=C3)C
4.5 lsomeric SMILES
-
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
