3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 55 0 1 0 0 0 0 0999 V2000
-1.8583 2.1443 2.5807 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4319 2.6799 -0.7107 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1479 2.5680 -0.4094 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6282 -2.6256 -0.6757 N 0 0 2 0 0 0 0 0 0 0 0 0
1.4711 0.4779 -1.1185 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2419 -1.4018 -1.4360 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2641 -0.1484 -0.3729 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4344 -0.4454 -1.6328 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9958 -0.7774 -0.8640 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3628 -2.3418 0.5687 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5540 -1.4460 0.3440 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5480 -3.4935 -0.4195 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8998 -1.4220 -0.0443 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6036 0.8727 0.5556 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6819 -2.8278 0.3989 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9463 -0.5066 0.2494 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6520 0.6774 -0.4349 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5159 1.2129 1.7296 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7920 -1.7879 0.7324 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2778 2.1329 -0.2270 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1192 -0.5652 1.0284 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4769 1.8064 -0.3759 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9919 -0.9305 0.5280 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9513 0.5578 1.0970 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6331 1.7243 0.4050 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2710 3.8653 -1.4961 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0396 -1.7407 -2.4441 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1851 0.2929 -0.7688 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1214 0.4721 -2.1428 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1133 -0.9372 -2.3474 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7203 -1.8686 1.3207 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6931 -3.2946 1.0019 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9513 -3.8074 -1.3920 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2330 -4.4199 0.0766 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6543 0.5047 0.9610 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6030 -3.4099 0.2820 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4245 -2.8310 1.4646 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0302 1.1637 -1.7156 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4562 1.6703 1.4074 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7401 0.3344 2.3403 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9570 -2.7440 1.2221 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3806 -1.4680 1.5731 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2310 2.7152 -0.9150 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5535 -1.2779 -0.3449 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8029 0.1367 0.4202 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6476 -1.0314 1.4004 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8565 0.5177 1.6972 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2941 2.5848 0.4718 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4648 2.3376 3.3158 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8153 4.6582 -0.8954 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2615 4.1953 -1.8202 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6643 3.6528 -2.3815 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 49 1 0 0 0 0
2 20 1 0 0 0 0
2 26 1 0 0 0 0
3 20 2 0 0 0 0
4 6 1 0 0 0 0
4 10 1 0 0 0 0
4 12 1 0 0 0 0
5 9 1 0 0 0 0
5 17 1 0 0 0 0
5 38 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 27 1 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 14 1 0 0 0 0
7 28 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 13 2 0 0 0 0
10 11 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 19 2 0 0 0 0
12 15 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
14 18 1 0 0 0 0
14 20 1 0 0 0 0
14 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 17 1 0 0 0 0
16 21 2 0 0 0 0
17 22 2 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
19 23 1 0 0 0 0
19 41 1 0 0 0 0
21 24 1 0 0 0 0
21 42 1 0 0 0 0
22 25 1 0 0 0 0
22 43 1 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
23 46 1 0 0 0 0
24 25 2 0 0 0 0
24 47 1 0 0 0 0
25 48 1 0 0 0 0
26 50 1 0 0 0 0
26 51 1 0 0 0 0
26 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (2R)-2-[(2R,3E,12bS)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-hydroxypropanoate
4.2 InChl
InChI=1S/C21H26N2O3/c1-3-13-11-23-9-8-15-14-6-4-5-7-18(14)22-20(15)19(23)10-16(13)17(12-24)21(25)26-2/h3-7,16-17,19,22,24H,8-12H2,1-2H3/b13-3-/t16-,17-,19-/m0/s1
4.3 InChlKey
RGXKJLTVROJBKZ-LZNZQLKFSA-N
4.4 Canonical SMILES
CC=C1CN2CCC3=C(C2CC1C(CO)C(=O)OC)NC4=CC=CC=C34
4.5 lsomeric SMILES
C/C=C\1/CN2CCC3=C([C@@H]2C[C@@H]1[C@H](CO)C(=O)OC)NC4=CC=CC=C34
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 |
| 青风藤 |
Caulis Sinomenii |
- |
7. 相关靶点
8. 相关疾病
