3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
72 76 0 1 0 0 0 0 0999 V2000
3.8360 -3.4145 0.4085 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2031 -2.5998 -0.7938 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4790 -1.0649 -2.7163 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1864 -2.0882 -0.7799 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3896 2.5423 -0.2047 N 0 0 1 0 0 0 0 0 0 0 0 0
-1.9340 0.1617 2.1591 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3433 1.7852 0.4887 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0006 3.1800 -0.0731 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1551 1.2310 0.4477 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7317 0.7652 0.0709 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4478 3.5574 0.2823 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7223 1.2928 0.0424 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7732 2.9836 -0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9525 4.2656 0.4371 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2237 0.1949 0.0957 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0769 -0.0440 0.7051 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7054 2.0521 -0.7804 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4497 0.6022 -0.4669 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4502 -0.5657 0.3035 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6585 5.6026 -0.2119 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0522 -1.1651 0.4039 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3966 -1.0027 2.9069 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4353 -0.3478 -0.7759 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3066 -1.1267 1.2725 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9030 -1.1598 2.7242 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0435 -2.1023 0.1049 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2310 -1.6954 -0.4924 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8600 -0.5751 -1.0397 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5646 -1.6212 0.8978 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1093 -1.0805 -1.4049 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9636 -1.5970 -0.4363 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2512 -3.8541 1.7000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1490 -3.2048 -2.0845 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1700 0.0930 -3.1807 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3100 1.8802 1.5819 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0840 3.1350 -1.1690 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2076 1.3582 1.5394 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6737 0.5712 -1.0092 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5400 -0.1838 0.5745 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5560 3.7057 1.3651 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7027 4.5047 -0.2042 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5022 2.0206 0.2922 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7256 1.2039 -1.0503 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9185 3.9992 -0.3982 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0349 3.0028 1.0566 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9890 4.0152 0.1948 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8923 4.3594 1.5277 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3780 -0.8265 0.3892 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5724 2.2004 -1.8597 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7422 2.3102 -0.5331 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4712 0.9809 2.4451 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2591 6.0560 0.1737 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5815 5.5172 -1.3006 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4697 6.3054 0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1469 -1.5136 0.8933 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8620 -1.9030 2.5789 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1672 -0.8684 3.9695 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3698 -0.0297 -1.2328 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4298 -0.3515 3.2472 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2147 -2.1089 3.1763 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2042 -0.1984 -1.8200 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2275 -2.0301 1.6574 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7062 -3.3158 2.4819 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3291 -3.7124 1.8274 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0262 -4.9205 1.7876 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9860 -3.9030 -2.1709 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2147 -3.7610 -2.2103 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2434 -2.4459 -2.8676 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6385 -2.4037 0.0214 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1077 0.2285 -2.6327 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4013 -0.0479 -4.2401 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5410 0.9827 -3.0751 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 69 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 51 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 35 1 0 0 0 0
8 11 1 0 0 0 0
8 14 1 0 0 0 0
8 36 1 0 0 0 0
9 10 1 0 0 0 0
9 15 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 17 1 0 0 0 0
13 44 1 0 0 0 0
13 45 1 0 0 0 0
14 20 1 0 0 0 0
14 46 1 0 0 0 0
14 47 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 48 1 0 0 0 0
17 18 1 0 0 0 0
17 49 1 0 0 0 0
17 50 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 52 1 0 0 0 0
20 53 1 0 0 0 0
20 54 1 0 0 0 0
21 26 1 0 0 0 0
21 55 1 0 0 0 0
22 25 1 0 0 0 0
22 56 1 0 0 0 0
22 57 1 0 0 0 0
23 27 1 0 0 0 0
23 58 1 0 0 0 0
24 25 1 0 0 0 0
24 29 2 0 0 0 0
25 59 1 0 0 0 0
25 60 1 0 0 0 0
26 27 2 0 0 0 0
28 30 1 0 0 0 0
28 61 1 0 0 0 0
29 31 1 0 0 0 0
29 62 1 0 0 0 0
30 31 2 0 0 0 0
32 63 1 0 0 0 0
32 64 1 0 0 0 0
32 65 1 0 0 0 0
33 66 1 0 0 0 0
33 67 1 0 0 0 0
33 68 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
4. 国际命名与标识
4.1 IUPAC Name
(1R)-1-[[(2S,3R,11bS)-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl]-7-methoxy-1,2,3,4-tetrahydroisoquinolin-6-ol
4.2 InChl
InChI=1S/C28H38N2O4/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/h12-15,17,20,23-24,29,31H,5-11,16H2,1-4H3/t17-,20-,23+,24-/m0/s1
4.3 InChlKey
DTGZHCFJNDAHEN-OZEXIGSWSA-N
4.4 Canonical SMILES
CCC1CN2CCC3=CC(=C(C=C3C2CC1CC4C5=CC(=C(C=C5CCN4)O)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)O)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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 安哥拉八角枫 |
Angola Alangium |
Alangium lamarckii |
| 吐根 |
Ipecacuanha |
Cephaelis ipecacuanha |
| 雪松 |
Deodar Cedar |
Cedrus deodara |
7. 相关靶点
8. 相关疾病
