3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 55 0 1 0 0 0 0 0999 V2000
-1.2738 1.6263 -1.2545 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6775 2.6582 -0.4912 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5322 -0.0458 0.2651 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8041 -0.8442 0.6026 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2990 -1.0494 -0.8335 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2483 -2.5873 -0.8972 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8047 -0.5040 0.0808 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6552 -0.5590 -0.3814 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8636 -3.2261 0.3439 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3182 -2.7916 0.5286 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5743 -1.3351 0.2275 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1972 -0.6120 -0.5319 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3041 -0.0498 0.3629 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0375 0.8653 -0.6663 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6721 -0.1560 -0.3153 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2058 0.4602 0.3964 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3874 1.3422 -0.2186 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7759 0.4351 0.5633 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1382 0.3596 -0.1281 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5838 0.7821 0.9080 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2457 0.9195 0.7640 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6067 0.8158 0.0945 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2841 3.4963 0.5803 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1251 -0.6804 -1.8534 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8137 -2.9227 -1.7776 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7704 -2.9597 -1.0379 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7934 -1.0075 1.0547 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6223 0.5567 0.2967 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8194 -4.3184 0.2603 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2833 -2.9618 1.2352 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9557 -3.3933 -0.1322 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6218 -3.0218 1.5574 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2080 -0.0783 -1.4906 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4365 -1.6575 -0.7519 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0884 1.0003 0.5939 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3195 -0.5946 1.3145 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4523 -1.4763 1.0578 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6469 0.3728 -1.2760 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8961 -1.2078 -0.5307 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5418 1.4809 0.7963 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8147 -0.1076 1.5157 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3634 -0.6839 -0.3803 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1053 0.9198 -1.0705 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8571 1.8246 0.7180 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6347 0.6084 1.9885 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0385 1.9699 0.9995 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2715 0.3730 1.7139 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8586 -0.2271 -0.1232 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3834 1.2230 0.7494 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6255 1.3774 -0.8449 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8205 3.2460 1.5021 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2031 3.4446 0.7508 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5342 4.5278 0.3148 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4047 0.1769 0.6322 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 2 0 0 0 0
2 17 1 0 0 0 0
2 23 1 0 0 0 0
3 20 1 0 0 0 0
3 54 1 0 0 0 0
4 11 1 0 0 0 0
4 16 1 0 0 0 0
4 37 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 24 1 0 0 0 0
6 9 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
7 12 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 11 2 0 0 0 0
8 14 1 0 0 0 0
9 10 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 11 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
12 13 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 15 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 17 1 0 0 0 0
15 18 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 17 2 0 0 0 0
16 20 1 0 0 0 0
18 19 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 21 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
21 22 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
23 51 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5S)-2-(hydroxymethyl)-3-methoxy-5-octyl-5,6,7,8-tetrahydro-1H-quinolin-4-one
4.2 InChl
InChI=1S/C19H31NO3/c1-3-4-5-6-7-8-10-14-11-9-12-15-17(14)18(22)19(23-2)16(13-21)20-15/h14,21H,3-13H2,1-2H3,(H,20,22)/t14-/m0/s1
4.3 InChlKey
DDWNKXWEQSXNNX-AWEZNQCLSA-N
4.4 Canonical SMILES
CCCCCCCC[C@H]1CCCC2=C1C(=O)C(=C(N2)CO)OC
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
