3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 51 0 1 0 0 0 0 0999 V2000
1.0422 2.4435 -0.4100 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4702 1.0098 0.8459 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0235 4.0933 -0.1235 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4226 -0.7616 0.4493 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3266 -1.8984 -0.1674 N 0 0 2 0 0 0 0 0 0 0 0 0
-1.9287 -1.5210 0.1676 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6768 -0.0126 0.0674 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9117 -2.2562 -0.7346 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7584 0.8887 0.1161 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2670 -1.0704 0.6045 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3444 0.4674 -0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1744 0.3854 0.1571 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5077 -1.8388 -0.4208 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7763 -0.4991 -0.0657 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1461 1.8589 -0.0636 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5216 2.2653 0.0581 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6006 -3.3133 0.1059 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2215 2.7472 -0.0281 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1090 -0.1535 0.2214 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5480 -2.7750 -0.5252 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1385 -1.0950 0.1323 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8592 -2.4029 -0.2464 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2419 2.7211 -1.7916 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5458 0.9784 2.2668 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2399 -0.2613 -0.6060 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7298 -1.7899 1.2168 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1058 -2.0465 -1.7949 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9915 -3.3390 -0.5898 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0672 -1.1538 1.6816 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2998 -1.4034 0.4417 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7701 1.0023 0.8405 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6043 0.4901 -0.8473 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3620 2.9557 0.0695 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3747 -3.5855 1.1431 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0332 -3.9675 -0.5623 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6549 -3.5457 -0.0856 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3383 -3.8006 -0.8177 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6543 -3.1400 -0.3159 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8837 4.5459 -0.0929 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0276 1.8401 -2.4057 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2919 2.9918 -1.9348 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6235 3.5626 -2.1172 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4094 0.3969 2.6026 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6275 0.5683 2.7000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6647 2.0056 2.6230 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8124 0.6567 -1.0218 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3527 -1.0135 -1.3932 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2275 -0.0327 -0.1961 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 23 1 0 0 0 0
2 19 1 0 0 0 0
2 24 1 0 0 0 0
3 18 1 0 0 0 0
3 39 1 0 0 0 0
4 21 1 0 0 0 0
4 25 1 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
5 17 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 26 1 0 0 0 0
7 9 1 0 0 0 0
7 11 2 0 0 0 0
8 13 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 12 1 0 0 0 0
9 16 2 0 0 0 0
10 12 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 14 1 0 0 0 0
11 15 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 14 2 0 0 0 0
13 20 1 0 0 0 0
14 19 1 0 0 0 0
15 18 2 0 0 0 0
16 18 1 0 0 0 0
16 33 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
19 21 2 0 0 0 0
20 22 2 0 0 0 0
20 37 1 0 0 0 0
21 22 1 0 0 0 0
22 38 1 0 0 0 0
23 40 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
24 43 1 0 0 0 0
24 44 1 0 0 0 0
24 45 1 0 0 0 0
25 46 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(6aS)-1,10,11-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-2-ol
4.2 InChl
InChI=1S/C20H23NO4/c1-21-8-7-12-10-14(22)19(24-3)18-16(12)13(21)9-11-5-6-15(23-2)20(25-4)17(11)18/h5-6,10,13,22H,7-9H2,1-4H3/t13-/m0/s1
4.3 InChlKey
MMPSCNRRQGVBGG-ZDUSSCGKSA-N
4.4 Canonical SMILES
CN1CCC2=CC(=C(C3=C2C1CC4=C3C(=C(C=C4)OC)OC)OC)O
4.5 lsomeric SMILES
CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=C3C(=C(C=C4)OC)OC)OC)O
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
