3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
67 71 0 1 0 0 0 0 0999 V2000
0.1228 1.6140 -1.9872 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5845 2.2988 2.5087 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5680 -0.1893 -1.1917 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1103 -0.2696 0.0746 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1210 -2.4617 -0.4773 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3471 2.3931 1.1804 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6146 2.0101 0.1905 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0479 0.4553 -1.4657 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5029 -0.0500 0.0826 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6967 2.2289 -0.2335 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6393 1.0757 -0.3189 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3860 2.3027 2.2113 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2874 0.4808 0.7500 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3264 1.9016 -0.8142 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0562 0.9146 2.1647 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0262 2.2598 1.4193 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2533 3.5113 -0.8376 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0432 1.8785 -0.0156 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1133 -0.5528 0.2275 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9449 -0.5462 -1.1614 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6111 2.9205 -1.0026 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3267 0.4456 -0.4617 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9891 -1.4983 0.7985 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2555 4.3445 -0.5641 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1260 2.7998 -1.1990 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6146 -1.4395 -2.0056 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6639 -2.3973 -0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4784 -2.3662 -1.4154 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9743 -1.3950 -0.1542 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4571 -2.3595 0.9210 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4943 -1.4425 -0.2072 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0198 -2.7676 0.7040 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7229 -3.8948 -0.0623 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9886 -2.0174 1.2695 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3951 -4.2719 -0.2630 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3393 -2.3945 1.0685 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6359 -3.5217 0.3023 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9479 2.4784 3.1989 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1190 3.0921 2.0116 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9955 0.9365 2.7275 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3978 0.1800 2.6444 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4448 3.3958 -1.9106 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1959 3.8058 -0.3626 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5501 4.3441 -0.7194 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5258 2.0335 0.9585 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7415 0.6929 -2.3992 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1604 2.7647 -1.9909 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1437 -1.5349 1.8731 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6474 4.5583 0.4361 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1734 4.5060 -0.5486 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6798 5.0808 -1.2555 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6559 2.8709 -0.2433 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4982 3.5987 -1.8497 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3936 1.8515 -1.6745 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4705 -1.4175 -3.0807 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0567 0.5430 0.6938 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3402 -3.1276 0.4012 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0126 -3.0738 -2.0444 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6291 -1.6994 -1.1506 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5663 -1.9158 1.9201 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0683 -3.2716 0.9476 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5174 -4.4857 -0.5104 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2044 -1.1411 1.8749 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0871 -0.3484 0.0314 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1638 -5.1489 -0.8605 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1415 -1.8128 1.5115 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6701 -3.8143 0.1457 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 2 0 0 0 0
2 16 2 0 0 0 0
3 22 2 0 0 0 0
4 31 1 0 0 0 0
4 64 1 0 0 0 0
5 31 2 0 0 0 0
6 10 1 0 0 0 0
6 12 1 0 0 0 0
6 16 1 0 0 0 0
7 14 1 0 0 0 0
7 16 1 0 0 0 0
7 18 1 0 0 0 0
8 11 1 0 0 0 0
8 20 1 0 0 0 0
8 46 1 0 0 0 0
9 22 1 0 0 0 0
9 29 1 0 0 0 0
9 56 1 0 0 0 0
10 11 1 0 0 0 0
10 14 1 0 0 0 0
10 17 1 0 0 0 0
11 13 2 0 0 0 0
12 15 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 15 1 0 0 0 0
13 19 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 21 1 0 0 0 0
18 22 1 0 0 0 0
18 45 1 0 0 0 0
19 20 1 0 0 0 0
19 23 2 0 0 0 0
20 26 2 0 0 0 0
21 24 1 0 0 0 0
21 25 1 0 0 0 0
21 47 1 0 0 0 0
23 27 1 0 0 0 0
23 48 1 0 0 0 0
24 49 1 0 0 0 0
24 50 1 0 0 0 0
24 51 1 0 0 0 0
25 52 1 0 0 0 0
25 53 1 0 0 0 0
25 54 1 0 0 0 0
26 28 1 0 0 0 0
26 55 1 0 0 0 0
27 28 2 0 0 0 0
27 57 1 0 0 0 0
28 58 1 0 0 0 0
29 30 1 0 0 0 0
29 31 1 0 0 0 0
29 59 1 0 0 0 0
30 32 1 0 0 0 0
30 60 1 0 0 0 0
30 61 1 0 0 0 0
32 33 2 0 0 0 0
32 34 1 0 0 0 0
33 35 1 0 0 0 0
33 62 1 0 0 0 0
34 36 2 0 0 0 0
34 63 1 0 0 0 0
35 37 2 0 0 0 0
35 65 1 0 0 0 0
36 37 1 0 0 0 0
36 66 1 0 0 0 0
37 67 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-[[(2S)-3-methyl-2-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl]butanoyl]amino]-3-phenylpropanoic acid
4.2 InChl
InChI=1S/C28H30N4O5/c1-16(2)22(24(33)30-21(25(34)35)15-17-9-5-4-6-10-17)32-26(36)28(3)23-19(13-14-31(28)27(32)37)18-11-7-8-12-20(18)29-23/h4-12,16,21-22,29H,13-15H2,1-3H3,(H,30,33)(H,34,35)/t21-,22-,28-/m0/s1
4.3 InChlKey
ICQSMOIRUNOHQP-VPYPWEPUSA-N
4.4 Canonical SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)N2C(=O)[C@@]3(C4=C(CCN3C2=O)C5=CC=CC=C5N4)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
