3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 66 0 1 0 0 0 0 0999 V2000
0.2284 1.9156 -0.7582 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1247 -1.2498 1.6942 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1095 2.2186 2.5562 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0566 1.9584 1.8082 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9011 -0.0741 -0.4121 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7588 -0.8423 -1.7567 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2284 -0.5207 0.2192 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6932 0.7775 0.0658 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7985 1.9625 0.2290 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1727 -0.7170 0.5482 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4635 -1.0486 -0.0742 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2054 3.0698 -1.5845 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1220 -0.8641 -0.4602 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1006 -1.6056 0.0571 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4320 -1.2303 -1.0703 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8242 -1.0718 1.2826 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0269 0.9449 -0.2472 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8495 -1.4862 -0.6429 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5266 -0.7627 1.9009 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4472 -1.3329 -0.2626 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0773 -0.8196 0.7106 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8543 -0.9472 2.2717 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1461 3.1330 -2.2945 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3389 2.9323 -2.5986 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4170 4.3015 -0.7052 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0568 -1.2281 -2.4076 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1481 2.0365 1.6033 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6611 -2.9319 0.2057 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5965 2.3145 -0.4262 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7204 -1.0235 -2.6929 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3133 -2.4109 -0.4235 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5489 -3.9910 0.0392 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8765 -3.7298 -0.2759 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6331 2.3231 3.9015 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3561 2.8891 0.1890 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5591 -1.0881 -1.3759 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9948 -2.5697 -0.5617 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2277 -0.6770 2.6801 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0735 -1.0788 1.0846 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0365 0.2753 0.6330 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1231 -0.9842 3.3232 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0446 3.6647 -3.2493 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8683 3.7298 -1.7364 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5463 2.1420 -2.5253 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4075 3.8056 -3.2554 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3016 2.8036 -2.0905 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1960 2.0428 -3.2221 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6245 5.1792 -1.3296 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2763 4.1624 -0.0389 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4323 4.5841 -0.0772 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7784 -1.3796 -3.2021 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6321 -3.1807 0.4511 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5438 2.6347 -1.4655 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6735 2.2576 -0.2123 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2416 3.0736 0.2716 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3691 -1.0032 -3.7195 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3583 -2.2329 -0.6705 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2060 -5.0146 0.1546 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5761 -4.5501 -0.4077 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4967 2.4611 4.5575 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0260 3.1907 4.0023 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1128 1.4072 4.1957 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 12 1 0 0 0 0
2 16 1 0 0 0 0
2 21 1 0 0 0 0
3 27 1 0 0 0 0
3 34 1 0 0 0 0
4 27 2 0 0 0 0
5 17 2 0 0 0 0
5 20 1 0 0 0 0
6 13 1 0 0 0 0
6 30 2 0 0 0 0
7 8 2 0 0 0 0
7 10 1 0 0 0 0
7 14 1 0 0 0 0
8 9 1 0 0 0 0
8 17 1 0 0 0 0
9 27 1 0 0 0 0
9 35 1 0 0 0 0
10 13 2 0 0 0 0
10 19 1 0 0 0 0
11 13 1 0 0 0 0
11 15 1 0 0 0 0
11 16 2 0 0 0 0
12 23 1 0 0 0 0
12 24 1 0 0 0 0
12 25 1 0 0 0 0
14 20 1 0 0 0 0
14 28 2 0 0 0 0
15 18 1 0 0 0 0
15 26 2 0 0 0 0
16 22 1 0 0 0 0
17 29 1 0 0 0 0
18 21 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
19 22 2 0 0 0 0
19 38 1 0 0 0 0
20 31 2 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
22 41 1 0 0 0 0
23 42 1 0 0 0 0
23 43 1 0 0 0 0
23 44 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
25 50 1 0 0 0 0
26 30 1 0 0 0 0
26 51 1 0 0 0 0
28 32 1 0 0 0 0
28 52 1 0 0 0 0
29 53 1 0 0 0 0
29 54 1 0 0 0 0
29 55 1 0 0 0 0
30 56 1 0 0 0 0
31 33 1 0 0 0 0
31 57 1 0 0 0 0
32 33 2 0 0 0 0
32 58 1 0 0 0 0
33 59 1 0 0 0 0
34 60 1 0 0 0 0
34 61 1 0 0 0 0
34 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (2S)-2-[2-methyl-4-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
4.2 InChl
InChI=1S/C28H28N2O4/c1-16-22(26(27(31)32-5)34-28(2,3)4)24(18-8-6-7-9-20(18)30-16)19-10-11-21-23-17(13-15-33-21)12-14-29-25(19)23/h6-12,14,26H,13,15H2,1-5H3/t26-/m0/s1
4.3 InChlKey
FTLQIPSKSMKJMS-SANMLTNESA-N
4.4 Canonical SMILES
CC1=NC2=CC=CC=C2C(=C1C(C(=O)OC)OC(C)(C)C)C3=C4C5=C(C=C3)OCCC5=CC=N4
4.5 lsomeric SMILES
CC1=NC2=CC=CC=C2C(=C1[C@@H](C(=O)OC)OC(C)(C)C)C3=C4C5=C(C=C3)OCCC5=CC=N4
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
