3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
75 79 0 1 0 0 0 0 0999 V2000
3.8868 -3.4617 0.6659 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2789 -2.8525 -0.6078 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3354 -0.9109 -2.5770 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0716 -1.7050 -0.5604 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7162 2.4946 -0.3848 N 0 0 1 0 0 0 0 0 0 0 0 0
-1.6933 0.5049 2.1740 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0428 1.9220 0.3785 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3600 3.2534 -0.2879 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4263 1.2481 0.3652 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9792 0.8238 0.0323 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8276 3.5868 0.0301 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4475 1.4640 -0.0225 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1208 2.8831 -0.2315 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5349 4.4180 0.1454 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4419 0.1392 0.0862 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8586 0.1986 0.7402 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0012 1.8533 -0.9349 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6805 0.4447 -0.5122 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2584 -0.2856 0.3861 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1845 5.6877 -0.6031 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2096 -1.1843 0.4966 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2034 -0.5773 3.0092 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6175 -0.5715 -0.7545 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1316 -0.7316 1.3989 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7171 -0.6758 2.8467 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1530 -2.1874 0.2633 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3530 -1.8829 -0.3696 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6802 -0.3754 -0.9504 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4148 -1.1921 1.0691 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9551 -0.8466 -1.2701 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8242 -1.2483 -0.2610 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2926 -3.8226 1.9845 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1844 -3.5488 -1.8492 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0571 -2.1237 -3.2737 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1188 -0.7382 -0.6217 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0047 2.0965 1.4614 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2644 3.1311 -1.3768 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4947 1.4539 1.4439 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7478 -0.0747 0.6066 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9024 0.5529 -1.0298 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1223 4.4820 -0.5273 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9527 3.8101 1.0981 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4644 1.2943 -1.1054 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1899 2.2447 0.1763 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3100 3.8587 -0.6960 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3927 2.9697 0.8290 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5843 4.1999 -0.0716 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4604 4.5895 1.2257 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2001 -0.6375 0.4799 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8658 1.9267 -2.0214 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0511 2.0795 -0.7131 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1888 1.3677 2.4008 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7570 6.1242 -0.2577 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1217 5.5182 -1.6828 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9597 6.4426 -0.4315 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2934 -1.4517 1.0158 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9586 -0.3753 4.0575 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7147 -1.5239 2.7466 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5618 -0.3332 -1.2392 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2007 0.1932 3.3107 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0692 -1.5728 3.3702 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0149 -0.0877 -1.7601 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0940 -1.5137 1.8556 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0185 -4.8676 2.1534 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3771 -3.7233 2.0949 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7806 -3.2020 2.7266 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9869 -4.2905 -1.8879 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2239 -4.0679 -1.9275 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3070 -2.8557 -2.6876 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5693 -2.9669 -2.7997 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4251 -2.0223 -4.2983 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9787 -2.3087 -3.3058 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0482 -1.2555 -0.8750 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9106 0.0068 -1.3961 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2443 -0.2472 0.3485 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
1 32 1 0 0 0 0
2 27 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 35 1 0 0 0 0
5 9 1 0 0 0 0
5 11 1 0 0 0 0
5 13 1 0 0 0 0
6 16 1 0 0 0 0
6 22 1 0 0 0 0
6 52 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 12 1 0 0 0 0
7 36 1 0 0 0 0
8 11 1 0 0 0 0
8 14 1 0 0 0 0
8 37 1 0 0 0 0
9 10 1 0 0 0 0
9 15 1 0 0 0 0
9 38 1 0 0 0 0
10 39 1 0 0 0 0
10 40 1 0 0 0 0
11 41 1 0 0 0 0
11 42 1 0 0 0 0
12 16 1 0 0 0 0
12 43 1 0 0 0 0
12 44 1 0 0 0 0
13 17 1 0 0 0 0
13 45 1 0 0 0 0
13 46 1 0 0 0 0
14 20 1 0 0 0 0
14 47 1 0 0 0 0
14 48 1 0 0 0 0
15 18 1 0 0 0 0
15 21 2 0 0 0 0
16 19 1 0 0 0 0
16 49 1 0 0 0 0
17 18 1 0 0 0 0
17 50 1 0 0 0 0
17 51 1 0 0 0 0
18 23 2 0 0 0 0
19 24 1 0 0 0 0
19 28 2 0 0 0 0
20 53 1 0 0 0 0
20 54 1 0 0 0 0
20 55 1 0 0 0 0
21 26 1 0 0 0 0
21 56 1 0 0 0 0
22 25 1 0 0 0 0
22 57 1 0 0 0 0
22 58 1 0 0 0 0
23 27 1 0 0 0 0
23 59 1 0 0 0 0
24 25 1 0 0 0 0
24 29 2 0 0 0 0
25 60 1 0 0 0 0
25 61 1 0 0 0 0
26 27 2 0 0 0 0
28 30 1 0 0 0 0
28 62 1 0 0 0 0
29 31 1 0 0 0 0
29 63 1 0 0 0 0
30 31 2 0 0 0 0
32 64 1 0 0 0 0
32 65 1 0 0 0 0
32 66 1 0 0 0 0
33 67 1 0 0 0 0
33 68 1 0 0 0 0
33 69 1 0 0 0 0
34 70 1 0 0 0 0
34 71 1 0 0 0 0
34 72 1 0 0 0 0
35 73 1 0 0 0 0
35 74 1 0 0 0 0
35 75 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3R,11bS)-2-[[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine
4.2 InChl
InChI=1S/C29H40N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h13-16,18,21,24-25,30H,6-12,17H2,1-5H3/t18-,21-,24+,25-/m0/s1
4.3 InChlKey
AUVVAXYIELKVAI-CKBKHPSWSA-N
4.4 Canonical SMILES
CCC1CN2CCC3=CC(=C(C=C3C2CC1CC4C5=CC(=C(C=C5CCN4)OC)OC)OC)OC
4.5 lsomeric SMILES
CC[C@H]1CN2CCC3=CC(=C(C=C3[C@@H]2C[C@@H]1C[C@@H]4C5=CC(=C(C=C5CCN4)OC)OC)OC)OC
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
