3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
70 72 0 1 0 0 0 0 0999 V2000
-0.1088 -1.5744 2.4212 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5427 -1.4938 1.7103 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5563 -0.1799 2.5636 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0162 1.4032 -1.8679 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9248 -0.2600 -2.9040 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4698 -1.8526 1.5402 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7690 1.5568 -0.6914 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1823 -3.2401 -1.1153 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5028 3.4409 -0.6514 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5686 -0.0967 0.4727 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.0105 -1.3395 -1.0628 N 0 0 0 0 0 0 0 0 0 0 0 0
8.3397 -1.3678 -1.8134 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7848 0.9973 0.6938 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7071 2.0808 0.5988 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5167 0.1024 1.9025 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6719 1.4775 0.5673 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1754 1.6224 0.7808 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9468 0.2417 1.1719 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1339 -0.5101 1.8589 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7199 2.1829 -0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2314 0.6614 0.3704 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2423 -0.2886 1.1430 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2702 0.4189 0.5207 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0106 1.6542 -0.0679 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8594 -0.1652 1.2156 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5800 0.6530 -1.0744 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0158 4.5566 0.1308 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7735 3.6238 -2.0610 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1555 -2.2289 -0.9209 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6312 -0.2849 -1.5543 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9065 -1.1024 0.7472 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7090 0.4770 -0.1121 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2573 -1.1134 -0.6997 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9180 -0.4248 0.0660 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9900 -3.0352 0.3717 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1938 -3.1724 -2.1278 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4420 -1.3968 -0.8617 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2891 -2.0233 -1.2207 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7126 0.3818 -0.2159 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9032 2.6427 -0.3213 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7815 2.7652 1.4525 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6160 0.6506 2.8461 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2129 -0.7410 1.9088 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3608 1.9928 1.7981 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2308 2.5223 0.1547 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7657 2.2579 -0.5492 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6807 -1.0072 0.9137 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1078 4.3821 1.2086 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0304 4.7753 -0.1050 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5999 5.4557 -0.0959 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4166 2.7683 -2.6451 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8468 3.7471 -2.2385 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2671 4.5156 -2.4462 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7355 -1.9732 1.9490 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7735 0.2554 0.1359 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8098 -0.9246 1.0331 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0921 -0.8047 -1.9277 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7045 -3.8679 0.3904 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9894 -3.4771 0.4506 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1877 -2.4558 1.2796 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0365 -3.8698 -2.0586 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2767 -3.7694 -2.1969 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3023 -2.6172 -3.0670 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3188 -2.0506 -0.9485 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4992 -0.6784 -1.6882 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5667 -0.8516 0.0797 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1220 -0.8503 2.9841 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5862 -0.9371 -3.1168 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1141 -1.8865 -2.2146 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4015 -0.3556 -1.8654 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 2 0 0 0 0
2 22 1 0 0 0 0
2 54 1 0 0 0 0
3 25 1 0 0 0 0
3 67 1 0 0 0 0
4 26 2 0 0 0 0
5 30 1 0 0 0 0
5 68 1 0 0 0 0
6 31 2 0 0 0 0
7 32 2 0 0 0 0
8 38 2 0 0 0 0
9 20 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 23 1 0 0 0 0
10 32 1 0 0 0 0
10 47 1 0 0 0 0
11 29 1 0 0 0 0
11 34 1 0 0 0 0
11 57 1 0 0 0 0
12 38 1 0 0 0 0
12 69 1 0 0 0 0
12 70 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 17 1 0 0 0 0
13 39 1 0 0 0 0
14 16 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 19 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 18 1 0 0 0 0
16 20 2 0 0 0 0
17 21 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
18 19 1 0 0 0 0
18 22 2 0 0 0 0
20 24 1 0 0 0 0
21 25 2 0 0 0 0
21 26 1 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
24 46 1 0 0 0 0
25 31 1 0 0 0 0
26 30 1 0 0 0 0
27 48 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
28 51 1 0 0 0 0
28 52 1 0 0 0 0
28 53 1 0 0 0 0
29 35 1 0 0 0 0
29 36 1 0 0 0 0
29 37 1 0 0 0 0
30 33 2 0 0 0 0
31 33 1 0 0 0 0
32 34 1 0 0 0 0
33 38 1 0 0 0 0
34 55 1 0 0 0 0
34 56 1 0 0 0 0
35 58 1 0 0 0 0
35 59 1 0 0 0 0
35 60 1 0 0 0 0
36 61 1 0 0 0 0
36 62 1 0 0 0 0
36 63 1 0 0 0 0
37 64 1 0 0 0 0
37 65 1 0 0 0 0
37 66 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[[(2S)-6-[[2-(tert-butylamino)acetyl]amino]-8-(dimethylamino)-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-2,5-dihydroxy-3,6-dioxocyclohexa-1,4-diene-1-carboxamide
4.2 InChl
InChI=1S/C26H32N4O8/c1-26(2,3)28-10-17(32)29-14-9-15(30(4)5)12-6-11(8-16(31)18(12)22(14)35)7-13-20(33)23(36)19(25(27)38)24(37)21(13)34/h9,11,28,33,35,37H,6-8,10H2,1-5H3,(H2,27,38)(H,29,32)/t11-/m0/s1
4.3 InChlKey
YHJHYYJWUGHMDY-NSHDSACASA-N
4.4 Canonical SMILES
CC(C)(C)NCC(=O)NC1=CC(=C2CC(CC(=O)C2=C1O)CC3=C(C(=O)C(=C(C3=O)O)C(=O)N)O)N(C)C
4.5 lsomeric SMILES
CC(C)(C)NCC(=O)NC1=CC(=C2C[C@H](CC(=O)C2=C1O)CC3=C(C(=O)C(=C(C3=O)O)C(=O)N)O)N(C)C
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
