3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 53 0 1 0 0 0 0 0999 V2000
-1.0039 0.6329 -0.1705 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7971 -1.6012 -0.8093 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7106 -0.8478 1.1097 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7967 2.5948 -1.3807 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8564 -2.7621 0.8784 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3988 -1.1212 0.4097 N 0 0 1 0 0 0 0 0 0 0 0 0
-2.4443 -1.2987 -0.7074 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4944 -2.3602 -0.1645 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0016 0.1212 -1.0694 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3618 -2.0255 1.3143 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6308 -1.2454 1.6581 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0301 0.1934 0.2473 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3184 0.8805 -0.9156 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2084 -2.6157 -0.9479 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9336 -0.8054 -0.0856 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4841 1.8593 -0.4559 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4043 0.6400 -0.2903 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8091 -1.8324 0.0806 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5622 1.1209 0.9225 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5682 2.1841 0.5377 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8139 -1.2849 -1.2460 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5350 1.6517 -0.5495 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5776 3.4339 1.0194 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3947 4.4878 0.6149 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9933 -1.7139 -1.5640 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0523 -3.3098 -0.2150 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6145 0.1626 -2.0939 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4880 -1.4055 1.5236 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2735 -2.9362 1.9164 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2269 -1.7769 2.4072 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3446 -0.2786 2.0901 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9763 0.8087 1.1529 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0932 0.0686 0.0138 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9169 0.7618 -1.8274 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1986 1.9490 -0.7186 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2039 -3.5940 -0.6711 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4421 -2.6810 -2.0167 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7782 0.6406 -1.1922 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2306 1.4875 1.7129 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0108 0.2923 1.3765 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3114 -1.1595 -2.2109 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7725 -0.7562 -1.2699 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0597 -2.3484 -1.1369 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0716 1.4191 -1.4743 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1384 2.6661 -0.6632 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2587 1.6639 0.2721 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3463 3.7250 1.7307 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1257 -1.7250 1.1721 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4306 5.2549 1.3969 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4190 4.1172 0.5123 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0756 4.9812 -0.3081 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 16 1 0 0 0 0
2 14 1 0 0 0 0
2 18 1 0 0 0 0
3 15 1 0 0 0 0
3 48 1 0 0 0 0
4 16 2 0 0 0 0
5 18 2 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 25 1 0 0 0 0
8 10 1 0 0 0 0
8 14 1 0 0 0 0
8 26 1 0 0 0 0
9 13 1 0 0 0 0
9 27 1 0 0 0 0
10 11 1 0 0 0 0
10 28 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 13 1 0 0 0 0
12 32 1 0 0 0 0
12 33 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 17 1 0 0 0 0
15 18 1 0 0 0 0
15 21 1 0 0 0 0
16 20 1 0 0 0 0
17 19 1 0 0 0 0
17 22 1 0 0 0 0
17 38 1 0 0 0 0
19 20 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
20 23 2 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
21 43 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
23 24 1 0 0 0 0
23 47 1 0 0 0 0
24 49 1 0 0 0 0
24 50 1 0 0 0 0
24 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,4Z,6R,7R,11S,17R)-4-ethylidene-7-hydroxy-6,7-dimethyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadecane-3,8-dione
4.2 InChl
InChI=1S/C18H27NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4,11,13-15,22H,5-10H2,1-3H3/b12-4-/t11-,13-,14-,15-,18-/m1/s1
4.3 InChlKey
BTHCJHQOYFUIMG-REYNEDSXSA-N
4.4 Canonical SMILES
CC=C1CC(C(C(=O)OCC2CCN3C2C(CC3)OC1=O)(C)O)C
4.5 lsomeric SMILES
C/C=C\1/C[C@H]([C@@](C(=O)OC[C@H]2CCN3[C@H]2[C@@H](CC3)OC1=O)(C)O)C
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 |
| 大白顶草 |
Field Groundsel |
Senecio oryzetorum |
| 大头橐吾 |
Japanese Goldenray |
Ligularia japonica |
| 狗舌草 |
Kirilow Groundsel Herb |
Tephroseris kirilowii [Syn. Senecio integrifolius |
| 胡芦巴 |
Trigonellae Semen |
- |
| 桔梗 |
Platycodon Root |
Radix Platycodi |
| 宽叶千里光 |
Broadleaf Groundsel |
Senecio platyphyllus |
| 平滑蜂斗菜 |
Smooth Butterbur |
Petasites laevigatus |
| 铁生千里光 |
Adnate Groundsel |
Senecio adnatus |
| 药用倒提壶 |
Common Houndstongue |
Cynoglossum officinale |
7. 相关靶点
8. 相关疾病
