3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 43 0 0 0 0 0 0 0999 V2000
-4.2854 1.8575 0.0464 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9951 -0.4407 -0.0775 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3100 3.0608 0.1997 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7937 -3.2696 -0.1182 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9389 3.4290 0.2755 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9150 -2.7901 -0.0392 N 0 3 0 0 0 0 0 0 0 0 0 0
1.4684 -0.4494 0.0613 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5440 0.6233 0.0922 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0433 -1.7738 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9153 0.3318 0.0474 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3690 -1.0172 -0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8641 -0.2191 0.1017 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3794 -2.1203 -0.0567 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0679 1.9267 0.1646 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8976 1.3430 0.0740 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7327 -1.3499 -0.0712 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3381 1.0944 0.1733 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7473 -1.3064 0.0691 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2351 0.9907 0.0285 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6407 -0.3174 -0.0421 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4447 2.1593 0.2045 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2375 -2.5941 -0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5235 -4.2018 -0.1152 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3980 0.9426 -0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1996 4.0908 -0.9596 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6985 2.4012 0.1284 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0797 -2.3759 -0.1272 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4077 1.2927 0.2064 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8234 -1.1587 0.0987 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8983 -3.4531 -0.0286 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9516 -4.4616 0.7797 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9895 -4.3735 -1.0537 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4021 -4.8551 -0.1285 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0269 1.0891 0.8651 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9890 1.1734 -0.9143 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8773 3.8364 0.3467 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2988 4.1341 -1.5801 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0023 3.5810 -1.5017 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5212 5.1123 -0.7395 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 24 1 0 0 0 0
2 20 1 0 0 0 0
2 24 1 0 0 0 0
3 14 1 0 0 0 0
3 36 1 0 0 0 0
4 13 2 0 0 0 0
5 21 1 0 0 0 0
5 25 1 0 0 0 0
6 9 2 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
8 10 1 0 0 0 0
8 14 1 0 0 0 0
9 13 1 0 0 0 0
10 11 1 0 0 0 0
10 15 2 0 0 0 0
11 13 1 0 0 0 0
11 16 2 0 0 0 0
12 17 2 0 0 0 0
12 18 1 0 0 0 0
14 21 2 0 0 0 0
15 19 1 0 0 0 0
15 26 1 0 0 0 0
16 20 1 0 0 0 0
16 27 1 0 0 0 0
17 21 1 0 0 0 0
17 28 1 0 0 0 0
18 22 2 0 0 0 0
18 29 1 0 0 0 0
19 20 2 0 0 0 0
22 30 1 0 0 0 0
23 31 1 0 0 0 0
23 32 1 0 0 0 0
23 33 1 0 0 0 0
24 34 1 0 0 0 0
24 35 1 0 0 0 0
25 37 1 0 0 0 0
25 38 1 0 0 0 0
25 39 1 0 0 0 0
M CHG 1 6 1
4. 国际命名与标识
4.1 IUPAC Name
19-hydroxy-18-methoxy-13-methyl-5,7-dioxa-13-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(20),2,4(8),9,12,14,16,18-octaen-11-one
4.2 InChl
InChI=1S/C19H13NO5/c1-20-4-3-9-5-14(23-2)19(22)16-10-6-12-13(25-8-24-12)7-11(10)18(21)17(20)15(9)16/h3-7H,8H2,1-2H3/p+1
4.3 InChlKey
QOWCORXRCGDPJH-UHFFFAOYSA-O
4.4 Canonical SMILES
C[N+]1=C2C3=C(C4=CC5=C(C=C4C2=O)OCO5)C(=C(C=C3C=C1)OC)O
4.5 lsomeric SMILES
-
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 |
| 半边苏 |
Common Elsholtzia |
Elsholtzia ciliata |
| 南天竹根 |
Common Nandina Root |
Nandina domestica |
| 南天竹梗 |
Common Nandina Stem |
Nandina domestica |
7. 相关靶点
8. 相关疾病
