3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
68 71 0 0 0 0 0 0 0999 V2000
2.9626 3.4190 0.6516 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0569 0.3736 -1.7215 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2213 -0.1428 1.0747 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4003 -1.7819 -0.5138 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1916 -0.7730 2.4336 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0061 0.3384 0.5568 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1690 -2.7166 -1.3273 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8163 -0.4886 -0.2398 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4567 -0.0199 0.3862 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4044 -1.6498 2.6757 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0324 0.0169 -0.7415 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0430 -1.6857 2.6069 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1906 0.3070 3.5311 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6030 -0.7413 0.7869 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5227 -1.6581 1.9375 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4582 -2.1111 -1.8323 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8798 -0.8599 -1.5795 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3865 1.6448 0.8566 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4874 -3.9446 -0.4638 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2992 -3.1309 -2.5217 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4022 1.3370 -0.4304 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5692 0.8229 -0.7442 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5847 2.1437 0.3625 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8040 -0.5941 0.0642 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6714 -2.5618 2.2809 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1805 -0.3529 -2.1306 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7662 0.9580 -1.4473 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8850 0.2493 -1.0417 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9224 4.3739 0.8562 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3079 1.6246 -2.3607 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4225 5.7430 0.4475 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8023 1.8606 -2.4126 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3547 -2.3079 3.5428 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4897 -2.0757 -0.1787 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0687 -2.1084 3.6204 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0279 -2.5399 1.9240 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9899 -1.1494 2.4875 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2888 -0.1322 4.5313 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7406 0.8832 3.5279 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0162 1.0158 3.3954 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0801 -2.7587 -2.4488 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7386 2.2449 1.4892 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0384 -4.7040 -1.0307 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0942 -3.6718 0.4083 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5701 -4.4112 -0.0854 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0395 -2.2659 -3.1441 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8112 -3.8610 -3.1593 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3572 -3.5823 -2.1880 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3332 1.7599 -0.8003 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7185 1.3956 -1.1060 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7011 -1.1375 0.3522 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4375 -3.2180 3.1268 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5557 -1.9797 2.5609 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9231 -3.2097 1.4345 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6949 -1.1123 -2.7300 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8608 -0.0670 -1.3214 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0164 0.5129 -2.7810 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7690 1.6047 -2.3195 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0382 4.1519 0.2454 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6445 4.3822 1.9159 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8618 2.4617 -1.8090 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9013 1.5970 -3.3776 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6518 6.5035 0.6014 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3101 6.0179 1.0269 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7175 5.7470 -0.6071 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0323 2.8086 -2.9072 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3020 1.0502 -2.9536 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2257 1.8770 -1.4028 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
1 29 1 0 0 0 0
2 28 1 0 0 0 0
2 30 1 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
3 9 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 34 1 0 0 0 0
5 10 1 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
6 8 1 0 0 0 0
6 18 2 0 0 0 0
7 16 1 0 0 0 0
7 19 1 0 0 0 0
7 20 1 0 0 0 0
8 11 2 0 0 0 0
9 14 2 0 0 0 0
9 22 1 0 0 0 0
10 15 2 0 0 0 0
10 33 1 0 0 0 0
11 17 1 0 0 0 0
11 21 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 15 1 0 0 0 0
14 24 1 0 0 0 0
15 25 1 0 0 0 0
16 17 2 0 0 0 0
16 41 1 0 0 0 0
17 26 1 0 0 0 0
18 23 1 0 0 0 0
18 42 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
21 23 2 0 0 0 0
21 49 1 0 0 0 0
22 27 2 0 0 0 0
22 50 1 0 0 0 0
24 28 2 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 55 1 0 0 0 0
26 56 1 0 0 0 0
26 57 1 0 0 0 0
27 28 1 0 0 0 0
27 58 1 0 0 0 0
29 31 1 0 0 0 0
29 59 1 0 0 0 0
29 60 1 0 0 0 0
30 32 1 0 0 0 0
30 61 1 0 0 0 0
30 62 1 0 0 0 0
31 63 1 0 0 0 0
31 64 1 0 0 0 0
31 65 1 0 0 0 0
32 66 1 0 0 0 0
32 67 1 0 0 0 0
32 68 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-ethoxy-1-(6-ethoxy-2,2,4-trimethyl-1H-quinolin-8-yl)-2,2,4-trimethylquinoline
4.2 InChl
InChI=1S/C28H36N2O2/c1-9-31-20-11-12-24-22(13-20)19(4)17-28(7,8)30(24)25-15-21(32-10-2)14-23-18(3)16-27(5,6)29-26(23)25/h11-17,29H,9-10H2,1-8H3
4.3 InChlKey
JPCXDKKEKXRNAF-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC1=CC2=C(C=C1)N(C(C=C2C)(C)C)C3=CC(=CC4=C3NC(C=C4C)(C)C)OCC
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
