3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 55 0 1 0 0 0 0 0999 V2000
-2.1273 -3.1325 -1.3140 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5903 3.0057 0.7796 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6553 3.6989 -0.2859 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6265 -2.1278 1.2795 N 0 0 1 0 0 0 0 0 0 0 0 0
1.4690 1.9052 0.3393 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4443 -0.8254 -0.6339 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1803 -1.4027 0.0696 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8018 -0.3512 0.6418 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5352 -1.8882 -0.7282 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4369 -3.1576 0.0881 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2498 -3.4052 0.9692 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9968 0.3850 0.1882 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9793 -0.7599 2.1290 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5126 -2.2049 2.1748 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3448 1.1217 0.5236 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0914 -0.3810 -2.0727 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1827 -0.2643 0.0109 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9513 1.4477 0.3942 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5291 1.1007 -0.0893 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3043 0.1881 -2.7679 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0710 -1.2561 -0.3631 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3539 2.8500 0.2433 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7764 1.4926 -0.5324 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3255 -0.8649 -0.8364 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6766 0.4950 -0.9153 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1253 4.3313 0.7080 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3473 -2.0962 -0.6001 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5290 -1.5180 -0.9404 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3355 -3.6749 0.3915 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5964 -3.8781 1.8951 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5499 -4.0994 0.4881 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3362 0.0439 1.1762 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8987 0.7878 -0.2842 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3375 -0.1511 2.7811 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0052 -0.6663 2.5036 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2878 -2.8865 1.8053 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2287 -2.5007 3.1894 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7278 -1.2404 -2.6506 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2841 0.3583 -2.0904 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4100 2.8891 0.1279 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1449 -0.5071 -2.8289 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6468 1.1298 -2.3321 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0341 0.4235 -3.8047 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8183 -2.3067 -0.2778 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0521 2.5394 -0.5962 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0467 -1.6208 -1.1361 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6632 0.7716 -1.2780 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4853 5.0283 1.2573 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1154 4.3238 1.1714 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2284 4.6417 -0.3362 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 10 1 0 0 0 0
2 22 1 0 0 0 0
2 26 1 0 0 0 0
3 22 2 0 0 0 0
4 7 1 0 0 0 0
4 11 1 0 0 0 0
4 14 1 0 0 0 0
5 15 1 0 0 0 0
5 19 1 0 0 0 0
5 40 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 12 1 0 0 0 0
6 16 1 0 0 0 0
7 8 1 0 0 0 0
7 27 1 0 0 0 0
8 13 1 0 0 0 0
8 15 1 0 0 0 0
8 17 1 0 0 0 0
9 10 1 0 0 0 0
9 28 1 0 0 0 0
10 11 1 0 0 0 0
10 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 18 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 14 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 18 2 0 0 0 0
16 20 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 19 1 0 0 0 0
17 21 2 0 0 0 0
18 22 1 0 0 0 0
19 23 2 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
21 24 1 0 0 0 0
21 44 1 0 0 0 0
23 25 1 0 0 0 0
23 45 1 0 0 0 0
24 25 2 0 0 0 0
24 46 1 0 0 0 0
25 47 1 0 0 0 0
26 48 1 0 0 0 0
26 49 1 0 0 0 0
26 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (1R,12S,13R,15S,20R)-12-ethyl-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6,9-tetraene-10-carboxylate
4.2 InChl
InChI=1S/C21H24N2O3/c1-3-20-10-12(18(24)25-2)16-21(13-6-4-5-7-14(13)22-16)8-9-23(19(20)21)11-15-17(20)26-15/h4-7,15,17,19,22H,3,8-11H2,1-2H3/t15-,17-,19-,20+,21-/m0/s1
4.3 InChlKey
AUVZFRDLRJQTQF-KXEYLTKFSA-N
4.4 Canonical SMILES
CCC12CC(=C3C4(C1N(CC4)CC5C2O5)C6=CC=CC=C6N3)C(=O)OC
4.5 lsomeric SMILES
CC[C@]12CC(=C3[C@@]4([C@H]1N(CC4)C[C@H]5[C@@H]2O5)C6=CC=CC=C6N3)C(=O)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 |
| 白芷 |
Dahurian Angelica Root |
Radix Angelicae Dahuricae |
| 半边莲 |
Chinese Lobelia Herb |
Herba Lobeliae Chinensis |
| 长春花 |
Madagascar Periwinkle |
Catharanthus roseus |
7. 相关靶点
8. 相关疾病
