3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
65 69 0 1 0 0 0 0 0999 V2000
-4.3424 -0.6695 -2.5916 Br 0 0 0 0 0 0 0 0 0 0 0 0
-4.6877 2.9032 -2.0797 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1566 -3.2554 -0.3078 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8908 -1.9099 1.4145 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8330 -0.1687 0.7388 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7344 -1.2415 -0.2205 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7920 1.0439 -0.7724 N 0 0 0 0 0 0 0 0 0 0 0 0
7.8987 -1.2550 0.4218 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5276 2.2079 0.1051 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2020 2.9766 0.1659 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4691 2.6020 1.2498 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3702 0.6937 -0.0888 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4615 4.4825 0.1628 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7138 4.1103 1.2397 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1829 2.1313 -1.2920 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4027 4.8915 1.2938 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9521 0.6762 -1.3104 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6860 -1.5741 0.4349 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6602 -2.2172 1.3755 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0403 -2.2376 0.5972 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2338 -1.9591 0.9534 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4414 -0.8347 1.4280 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4089 -2.8452 0.0887 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3910 -3.9783 -0.2683 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7593 -0.5963 1.0382 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7267 -2.6069 -0.3012 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4019 -1.4824 0.1736 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3612 -5.0631 -1.3239 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4780 -0.0584 -0.3967 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8575 -0.0857 -0.1785 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5781 1.1069 -0.3611 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5641 -1.2262 0.2099 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8861 2.2598 -0.7503 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5143 2.1736 -0.9392 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9614 1.0980 -0.1469 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5618 -0.0921 0.2377 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5557 2.7201 -0.6827 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6526 2.7052 1.0767 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0299 2.3127 2.2132 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4308 2.0800 1.1696 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5112 5.0188 0.2636 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8978 4.7823 -0.7977 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2654 4.3911 0.3345 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3412 4.3860 2.0948 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6112 5.9653 1.2290 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9122 4.7179 2.2595 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5045 0.1246 1.6559 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3498 -1.6990 -0.6020 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8053 -1.8802 2.4110 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8156 -3.3045 1.4105 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0459 -0.1387 2.1054 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1077 -3.7232 -0.2899 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2223 -3.2923 -0.4658 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5185 -4.4291 0.7222 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2682 0.2792 1.4322 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2152 -3.3047 -0.9766 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2160 -4.6285 -2.3185 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5234 -5.7466 -1.1504 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2919 -5.6370 -1.3215 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1773 -2.0557 -0.6377 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0823 -2.1840 0.3790 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3981 3.2048 -0.9040 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9421 3.0450 -1.2406 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5616 1.9936 -0.2748 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6317 -0.1398 0.4135 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
2 15 2 0 0 0 0
3 20 1 0 0 0 0
3 24 1 0 0 0 0
4 20 2 0 0 0 0
5 12 1 0 0 0 0
5 18 1 0 0 0 0
5 47 1 0 0 0 0
6 27 1 0 0 0 0
6 29 1 0 0 0 0
6 60 1 0 0 0 0
7 29 2 0 0 0 0
7 34 1 0 0 0 0
8 32 2 0 0 0 0
8 36 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 15 1 0 0 0 0
10 13 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 14 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 17 2 0 0 0 0
13 16 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 16 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 17 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
18 48 1 0 0 0 0
19 21 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
22 25 1 0 0 0 0
22 51 1 0 0 0 0
23 26 2 0 0 0 0
23 52 1 0 0 0 0
24 28 1 0 0 0 0
24 53 1 0 0 0 0
24 54 1 0 0 0 0
25 27 2 0 0 0 0
25 55 1 0 0 0 0
26 27 1 0 0 0 0
26 56 1 0 0 0 0
28 57 1 0 0 0 0
28 58 1 0 0 0 0
28 59 1 0 0 0 0
29 30 1 0 0 0 0
30 31 2 0 0 0 0
30 32 1 0 0 0 0
31 33 1 0 0 0 0
31 35 1 0 0 0 0
32 61 1 0 0 0 0
33 34 2 0 0 0 0
33 62 1 0 0 0 0
34 63 1 0 0 0 0
35 36 2 0 0 0 0
35 64 1 0 0 0 0
36 65 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl (2S)-2-[(2-bromo-3-oxospiro[3.5]non-1-en-1-yl)amino]-3-[4-(2,7-naphthyridin-1-ylamino)phenyl]propanoate
4.2 InChl
InChI=1S/C28H29BrN4O3/c1-2-36-27(35)22(33-24-23(29)25(34)28(24)12-4-3-5-13-28)16-18-6-8-20(9-7-18)32-26-21-17-30-14-10-19(21)11-15-31-26/h6-11,14-15,17,22,33H,2-5,12-13,16H2,1H3,(H,31,32)/t22-/m0/s1
4.3 InChlKey
QCYAXXZCQKMTMO-QFIPXVFZSA-N
4.4 Canonical SMILES
CCOC(=O)C(CC1=CC=C(C=C1)NC2=NC=CC3=C2C=NC=C3)NC4=C(C(=O)C45CCCCC5)Br
4.5 lsomeric SMILES
CCOC(=O)[C@H](CC1=CC=C(C=C1)NC2=NC=CC3=C2C=NC=C3)NC4=C(C(=O)C45CCCCC5)Br
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
