3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
70 74 0 1 0 0 0 0 0999 V2000
-4.2819 3.2722 0.5636 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6677 1.8884 0.2390 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7080 3.4715 -0.9642 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4211 3.1972 -0.4452 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8450 -2.3476 -0.0831 N 0 0 1 0 0 0 0 0 0 0 0 0
3.3707 -2.2397 1.0133 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7486 -1.0197 -0.4003 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5566 -2.5215 -0.6957 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7105 -0.9430 0.3780 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5940 -0.2664 -0.4531 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6044 -3.1043 0.1282 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9758 -3.0080 0.5733 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4470 -0.8034 0.9486 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0320 -0.1740 0.3157 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3396 -2.7643 -2.1966 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2740 -2.3694 0.0857 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2528 -0.8687 0.2030 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9302 -1.0434 0.8019 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0720 1.2230 0.4607 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1867 -4.2405 -2.4927 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4653 -0.1635 0.1619 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8062 0.0975 0.4321 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2842 1.9160 0.4317 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4797 1.2241 0.2740 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1766 -0.0531 0.6797 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8025 -2.4863 0.8118 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6600 -1.3280 1.3045 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3125 1.2796 -0.1230 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0496 0.9996 0.3916 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1941 2.3194 -0.4219 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5580 2.1815 -0.1630 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1853 4.0392 -0.6350 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8462 1.1014 0.0741 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3027 3.5341 -1.1985 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3827 -0.5991 -1.1913 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4635 -3.0712 -0.4213 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4146 -0.9401 1.4373 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9212 -0.1871 -1.4991 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4220 0.7642 -0.1233 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7529 -4.1614 -0.1142 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3421 -3.0986 1.1943 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8929 -2.9396 1.6662 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0090 -4.0737 0.3155 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0600 -1.4713 1.7258 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2820 0.2106 1.3298 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5353 -2.2269 -2.5780 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2085 -2.3848 -2.7484 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1062 -2.7786 0.6710 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4452 -2.6304 -0.9665 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1572 1.7900 0.6104 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9629 -4.8382 -2.0044 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2725 -4.4086 -3.5720 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7952 -4.6220 -2.1978 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3644 -0.7606 0.0470 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9832 -2.6832 -0.2525 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0805 -3.3954 1.3560 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7080 -1.5170 1.0464 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5895 -1.2350 2.3948 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2504 1.3556 -0.3083 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1113 0.8924 0.6002 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2026 5.0989 -0.3659 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0334 3.8317 -1.2951 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2448 3.8247 -1.1524 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6954 1.7927 0.0614 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0010 0.4243 0.9211 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8502 0.5763 -0.8871 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3222 2.9251 -0.2006 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0933 4.5168 -1.6339 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9808 2.7883 -1.9335 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7334 3.4751 -0.2644 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
1 32 1 0 0 0 0
2 24 1 0 0 0 0
2 33 1 0 0 0 0
3 30 1 0 0 0 0
3 34 1 0 0 0 0
4 31 1 0 0 0 0
4 67 1 0 0 0 0
5 9 1 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
6 18 2 0 0 0 0
6 26 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 13 1 0 0 0 0
7 35 1 0 0 0 0
8 11 1 0 0 0 0
8 15 1 0 0 0 0
8 36 1 0 0 0 0
9 10 1 0 0 0 0
9 14 1 0 0 0 0
9 37 1 0 0 0 0
10 38 1 0 0 0 0
10 39 1 0 0 0 0
11 40 1 0 0 0 0
11 41 1 0 0 0 0
12 16 1 0 0 0 0
12 42 1 0 0 0 0
12 43 1 0 0 0 0
13 18 1 0 0 0 0
13 44 1 0 0 0 0
13 45 1 0 0 0 0
14 17 1 0 0 0 0
14 19 2 0 0 0 0
15 20 1 0 0 0 0
15 46 1 0 0 0 0
15 47 1 0 0 0 0
16 17 1 0 0 0 0
16 48 1 0 0 0 0
16 49 1 0 0 0 0
17 21 2 0 0 0 0
18 22 1 0 0 0 0
19 23 1 0 0 0 0
19 50 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
21 24 1 0 0 0 0
21 54 1 0 0 0 0
22 25 1 0 0 0 0
22 28 2 0 0 0 0
23 24 2 0 0 0 0
25 27 1 0 0 0 0
25 29 2 0 0 0 0
26 27 1 0 0 0 0
26 55 1 0 0 0 0
26 56 1 0 0 0 0
27 57 1 0 0 0 0
27 58 1 0 0 0 0
28 30 1 0 0 0 0
28 59 1 0 0 0 0
29 31 1 0 0 0 0
29 60 1 0 0 0 0
30 31 2 0 0 0 0
32 61 1 0 0 0 0
32 62 1 0 0 0 0
32 63 1 0 0 0 0
33 64 1 0 0 0 0
33 65 1 0 0 0 0
33 66 1 0 0 0 0
34 68 1 0 0 0 0
34 69 1 0 0 0 0
34 70 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[[(2S,3S,11bS)-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl]-7-methoxy-3,4-dihydroisoquinolin-6-ol
4.2 InChl
InChI=1S/C28H36N2O4/c1-5-17-16-30-9-7-19-13-27(33-3)28(34-4)15-22(19)24(30)11-20(17)10-23-21-14-26(32-2)25(31)12-18(21)6-8-29-23/h12-15,17,20,24,31H,5-11,16H2,1-4H3/t17-,20-,24+/m1/s1
4.3 InChlKey
NCALAYAMQHIWMN-PWAGRJGVSA-N
4.4 Canonical SMILES
CC[C@@H]1CN2CCC3=CC(=C(C=C3[C@@H]2C[C@H]1CC4=NCCC5=CC(=C(C=C54)OC)O)OC)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
