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
-0.9699 0.9944 -0.2710 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8288 -1.1489 -0.0739 O 0 5 0 0 0 0 0 0 0 0 0 0
0.6791 -1.7076 -0.7494 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6131 -0.8963 1.1452 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5575 2.8424 -1.6004 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4698 -2.4616 1.2836 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0198 -2.8728 -0.6811 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6660 -0.5429 0.3142 N 0 3 1 0 0 0 0 0 0 0 0 0
-2.5304 -0.8471 -0.6789 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0138 0.5235 -1.1446 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8333 0.9534 0.3167 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2607 1.3952 -1.0173 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1843 -1.1084 1.6392 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5992 -1.7761 0.0456 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9775 -1.9250 1.3210 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5007 -2.5202 -0.6338 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3166 2.1310 -0.6365 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3998 0.5412 -0.3849 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8118 -0.9158 -0.0344 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6275 1.2154 0.7839 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7876 2.3781 0.3229 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5900 -1.7856 0.2686 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6153 -1.6001 -1.1454 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6073 1.4147 -0.7677 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9783 3.6457 0.7111 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0391 4.0733 1.6674 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0186 -1.3658 -1.5147 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6311 0.4735 -2.1702 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2555 1.3700 1.1472 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8940 1.1890 0.4410 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9653 1.1701 -1.8265 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0591 2.4691 -1.0159 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9951 -1.7160 2.0521 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9412 -0.2903 2.3215 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4911 -2.5722 2.0366 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2717 -3.4621 -0.1204 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8094 -2.7949 -1.6483 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7500 0.5018 -1.2692 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3305 1.4878 1.5777 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9499 0.4968 1.2606 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5341 -1.0528 -1.3725 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0307 -1.7207 -2.0631 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3575 1.4347 0.0294 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0864 1.0555 -1.6831 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3023 2.4472 -0.9664 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3217 4.4330 0.3478 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9479 -1.7966 1.2978 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5263 -3.2932 -1.3967 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2889 5.1234 1.4798 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9718 3.5139 1.5594 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6805 3.9961 2.6980 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 17 1 0 0 0 0
2 8 1 0 0 0 0
3 16 1 0 0 0 0
3 22 1 0 0 0 0
4 19 1 0 0 0 0
4 47 1 0 0 0 0
5 17 2 0 0 0 0
6 22 2 0 0 0 0
7 23 1 0 0 0 0
7 48 1 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 13 1 0 0 0 0
9 10 1 0 0 0 0
9 14 1 0 0 0 0
9 27 1 0 0 0 0
10 12 1 0 0 0 0
10 28 1 0 0 0 0
11 12 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 15 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
15 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 21 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
18 24 1 0 0 0 0
18 38 1 0 0 0 0
19 22 1 0 0 0 0
19 23 1 0 0 0 0
20 21 1 0 0 0 0
20 39 1 0 0 0 0
20 40 1 0 0 0 0
21 25 2 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
24 43 1 0 0 0 0
24 44 1 0 0 0 0
24 45 1 0 0 0 0
25 26 1 0 0 0 0
25 46 1 0 0 0 0
26 49 1 0 0 0 0
26 50 1 0 0 0 0
26 51 1 0 0 0 0
M CHG 2 2 -1 8 1
4. 国际命名与标识
4.1 IUPAC Name
(1R,4Z,6R,7S,17R)-4-ethylidene-7-hydroxy-7-(hydroxymethyl)-6-methyl-14-oxido-2,9-dioxa-14-azoniatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione
4.2 InChl
InChI=1S/C18H25NO7/c1-3-12-8-11(2)18(23,10-20)17(22)25-9-13-4-6-19(24)7-5-14(15(13)19)26-16(12)21/h3-4,11,14-15,20,23H,5-10H2,1-2H3/b12-3-/t11-,14-,15-,18-,19?/m1/s1
4.3 InChlKey
IDIMIWQPUHURPV-WTWIWYCDSA-N
4.4 Canonical SMILES
CC=C1CC(C(C(=O)OCC2=CC[N+]3(C2C(CC3)OC1=O)[O-])(CO)O)C
4.5 lsomeric SMILES
C/C=C\1/C[C@H]([C@@](C(=O)OCC2=CC[N+]3([C@H]2[C@@H](CC3)OC1=O)[O-])(CO)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 |
| 柴胡装千里光 |
Thorowax-like Groundsel |
Senecio bupleuroides |
| 长叶千里光 |
Longleaf Groundsel |
Senecio longifolius |
| 楮实子 |
Broussonetiae Fructus |
- |
| 大青叶 |
Isatis leaf |
Folium Isatidis |
| 蓼大青叶 |
Indigoplant Leaf |
Folium Polygoni Tinctorii |
7. 相关靶点
8. 相关疾病
