3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 56 0 0 0 0 0 0 0999 V2000
-3.8229 -2.2126 -0.9003 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6859 2.4261 -0.5840 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6997 1.7074 0.2222 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2580 -0.0468 -0.8264 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4297 -0.0143 0.1601 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8893 -0.0377 -0.1405 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7990 -0.0491 -0.5223 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7178 -0.0826 -1.1279 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9313 -0.0276 0.5071 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6521 0.0020 -0.4453 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3009 -0.0947 -0.1709 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8171 -0.0527 -1.4362 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4333 -0.0399 0.8560 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1490 0.1002 -0.7834 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8011 -0.1405 0.1814 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0242 -0.8948 -0.5490 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4766 1.5062 -0.3776 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3106 -0.6408 0.1309 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6171 0.6797 0.4897 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9282 -0.1202 1.2015 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2389 -1.6410 0.4578 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8197 1.0013 1.1287 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4412 -1.3236 1.0986 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7333 -0.0040 1.4296 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3307 0.8162 -1.4996 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3398 -0.9444 -1.4517 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3448 -0.8692 0.8426 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3543 0.8908 0.7756 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8182 -0.8950 0.5400 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8055 0.8652 0.4769 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8950 0.8106 -1.1962 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8769 -0.9536 -1.1376 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8146 0.7480 -1.8380 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7755 -1.0089 -1.7125 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8212 -0.8754 1.1942 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8620 0.8871 1.1083 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7466 -0.8250 0.2703 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6918 0.9267 0.1425 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4049 0.7397 -0.8751 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3757 -1.0209 -0.7535 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6897 0.7169 -2.2084 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7699 -1.0072 -1.9765 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3173 -0.8618 1.5731 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3707 0.8959 1.4246 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8622 -1.0671 -0.4013 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9328 0.6925 -0.5189 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9150 0.8078 1.7820 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8439 -0.9618 1.8965 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8970 -0.1918 0.6974 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9498 2.6522 0.5005 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0547 -2.6887 0.2357 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0490 2.0286 1.4000 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6616 -2.5901 -1.2118 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1482 -2.1121 1.3413 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6671 0.2391 1.9276 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 53 1 0 0 0 0
2 17 2 0 0 0 0
3 17 1 0 0 0 0
3 19 1 0 0 0 0
3 50 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 25 1 0 0 0 0
4 26 1 0 0 0 0
5 7 1 0 0 0 0
5 27 1 0 0 0 0
5 28 1 0 0 0 0
6 8 1 0 0 0 0
6 29 1 0 0 0 0
6 30 1 0 0 0 0
7 9 1 0 0 0 0
7 31 1 0 0 0 0
7 32 1 0 0 0 0
8 10 1 0 0 0 0
8 33 1 0 0 0 0
8 34 1 0 0 0 0
9 11 1 0 0 0 0
9 35 1 0 0 0 0
9 36 1 0 0 0 0
10 12 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 13 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 14 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
13 15 1 0 0 0 0
13 43 1 0 0 0 0
13 44 1 0 0 0 0
14 16 2 0 0 0 0
14 17 1 0 0 0 0
15 20 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
16 18 1 0 0 0 0
18 19 1 0 0 0 0
18 21 2 0 0 0 0
19 22 2 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
21 23 1 0 0 0 0
21 51 1 0 0 0 0
22 24 1 0 0 0 0
22 52 1 0 0 0 0
23 24 2 0 0 0 0
23 54 1 0 0 0 0
24 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-dodecyl-4-hydroxy-1H-quinolin-2-one
4.2 InChl
InChI=1S/C21H31NO2/c1-2-3-4-5-6-7-8-9-10-11-15-18-20(23)17-14-12-13-16-19(17)22-21(18)24/h12-14,16H,2-11,15H2,1H3,(H2,22,23,24)
4.3 InChlKey
GMEZLMHSXCGUOB-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCCCCCCCC1=C(C2=CC=CC=C2NC1=O)O
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
