3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 52 0 1 0 0 0 0 0999 V2000
-2.2218 -1.5851 2.0807 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5693 -3.0676 -0.3076 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0751 -1.1168 -1.0108 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0087 0.4137 -2.3074 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9208 0.8303 0.1299 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7319 -0.9242 0.9106 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2168 -0.7148 1.0516 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3597 0.1049 -0.1168 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3983 0.4261 0.8701 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0583 -1.7721 -0.2933 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0801 -0.0130 2.3771 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8494 0.3307 -0.0297 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1421 0.8883 -0.1460 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7951 -1.3430 -1.3258 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3642 0.0237 -1.3383 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7759 2.2440 -0.1488 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7252 -0.5882 -0.6128 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3430 1.4666 0.6360 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6305 -1.7378 2.0312 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0782 -0.3378 -0.5092 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5612 0.7739 0.1423 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7179 1.6967 0.7263 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8690 3.2846 -0.7271 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7308 -3.2700 -1.4262 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2397 -0.3704 -0.6025 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4378 4.3574 -0.0536 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2825 -1.6927 1.0989 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1136 1.0936 -0.1775 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1421 -0.3639 -1.0818 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2863 1.0711 1.7396 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1664 1.0534 2.3661 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4444 -0.4713 3.2219 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1446 -0.0956 2.6247 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0363 -1.9715 -2.1756 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7155 2.2332 -0.7139 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0644 2.5143 0.8761 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3612 -1.4701 -1.1284 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6604 2.1863 1.0810 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9156 -2.2998 2.9276 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9786 -2.3313 1.1814 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1681 -0.7870 2.0928 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1023 2.5722 1.2370 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5600 3.1653 -1.7628 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2034 -4.2176 -1.2742 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0323 -2.4951 -1.5324 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3036 -3.3738 -2.3535 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8110 -0.0950 -1.4965 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8637 -1.0121 0.0301 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7876 5.0813 -0.5326 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7206 4.5315 0.9785 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 19 1 0 0 0 0
2 10 1 0 0 0 0
2 24 1 0 0 0 0
3 20 1 0 0 0 0
3 25 1 0 0 0 0
4 15 2 0 0 0 0
5 21 1 0 0 0 0
5 25 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 27 1 0 0 0 0
8 12 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 13 2 0 0 0 0
9 30 1 0 0 0 0
10 14 2 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 17 2 0 0 0 0
12 18 1 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
14 15 1 0 0 0 0
14 34 1 0 0 0 0
16 23 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
17 20 1 0 0 0 0
17 37 1 0 0 0 0
18 22 2 0 0 0 0
18 38 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
20 21 2 0 0 0 0
21 22 1 0 0 0 0
22 42 1 0 0 0 0
23 26 2 0 0 0 0
23 43 1 0 0 0 0
24 44 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
25 47 1 0 0 0 0
25 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
(4R)-4-[(2R)-1-(1,3-benzodioxol-5-yl)propan-2-yl]-4,5-dimethoxy-2-prop-2-enylcyclohexa-2,5-dien-1-one
4.2 InChl
InChI=1S/C21H24O5/c1-5-6-16-12-21(24-4,20(23-3)11-17(16)22)14(2)9-15-7-8-18-19(10-15)26-13-25-18/h5,7-8,10-12,14H,1,6,9,13H2,2-4H3/t14-,21+/m1/s1
4.3 InChlKey
SMOHLDSEWHACKE-SZNDQCEHSA-N
4.4 Canonical SMILES
CC(CC1=CC2=C(C=C1)OCO2)C3(C=C(C(=O)C=C3OC)CC=C)OC
4.5 lsomeric SMILES
C[C@H](CC1=CC2=C(C=C1)OCO2)[C@]3(C=C(C(=O)C=C3OC)CC=C)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 |
| 辛夷 |
Magnoliae Flos |
- |
7. 相关靶点
8. 相关疾病
