3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 44 0 1 0 0 0 0 0999 V2000
0.5027 2.8572 -0.4211 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1028 3.4999 -0.4271 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8149 1.4173 0.5478 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7119 -2.9019 -0.1071 N 0 0 2 0 0 0 0 0 0 0 0 0
-0.6140 -1.9572 0.2257 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0060 -0.4897 0.0223 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6571 -2.2515 -0.6031 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3649 -0.1204 -0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9463 -2.4981 0.5846 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4448 -1.1650 0.0347 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0093 0.4968 -0.0634 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7592 -1.2632 -0.2929 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4313 0.0841 -0.0289 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7180 1.2238 -0.1673 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3848 1.8385 -0.2133 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3872 -4.2836 0.2631 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7321 2.1980 -0.2627 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0977 -1.6848 -0.3110 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4856 0.9694 0.2581 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8157 0.5395 0.2557 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1220 -0.7848 -0.0346 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2826 4.2756 0.7555 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3705 -2.0580 1.2949 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4431 -2.2026 -1.6791 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0269 -3.2590 -0.3834 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7813 -2.4279 1.6685 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7390 -3.2402 0.4269 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2746 -0.8144 0.6600 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8309 -1.3074 -0.9828 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7663 1.5084 -0.2194 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1186 -4.3760 1.3215 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5683 -4.6793 -0.3446 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2396 -4.9452 0.0689 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3461 -2.7190 -0.5352 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3067 1.9985 0.5491 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1542 -1.1233 -0.0417 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0182 3.6849 -0.5812 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4286 2.2925 0.7221 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1069 3.8737 1.3530 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5315 5.2984 0.4598 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3643 4.2973 1.3510 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 37 1 0 0 0 0
2 17 1 0 0 0 0
2 22 1 0 0 0 0
3 20 1 0 0 0 0
3 38 1 0 0 0 0
4 5 1 0 0 0 0
4 9 1 0 0 0 0
4 16 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 23 1 0 0 0 0
6 8 1 0 0 0 0
6 11 2 0 0 0 0
7 12 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 10 1 0 0 0 0
8 14 2 0 0 0 0
9 10 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 13 1 0 0 0 0
11 15 1 0 0 0 0
12 13 2 0 0 0 0
12 18 1 0 0 0 0
13 19 1 0 0 0 0
14 17 1 0 0 0 0
14 30 1 0 0 0 0
15 17 2 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
18 21 2 0 0 0 0
18 34 1 0 0 0 0
19 20 2 0 0 0 0
19 35 1 0 0 0 0
20 21 1 0 0 0 0
21 36 1 0 0 0 0
22 39 1 0 0 0 0
22 40 1 0 0 0 0
22 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(6aS)-2-methoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-1,10-diol
4.2 InChl
InChI=1S/C18H19NO3/c1-19-6-5-11-8-15(22-2)18(21)17-13-9-12(20)4-3-10(13)7-14(19)16(11)17/h3-4,8-9,14,20-21H,5-7H2,1-2H3/t14-/m0/s1
4.3 InChlKey
QZGHIQMJUDEEIB-AWEZNQCLSA-N
4.4 Canonical SMILES
CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=C3C=C(C=C4)O)O)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
