3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 56 0 1 0 0 0 0 0999 V2000
-0.3036 0.0723 1.6413 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3388 -2.0800 0.8523 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3883 2.3272 0.8780 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5253 2.7340 -0.1225 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0799 -1.7958 -0.1706 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5861 0.9131 -0.4508 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5392 -1.0800 -0.4506 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9259 -0.9003 0.1615 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3626 -0.8924 0.7884 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5929 0.1780 1.1405 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0269 -0.5256 -0.7781 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3058 -2.4100 -1.1589 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7558 -0.4111 0.4577 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3535 1.2516 1.3688 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8302 0.5348 -0.5902 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6013 1.4316 0.5865 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7909 -1.3313 0.2922 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0072 0.9539 0.3175 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9694 0.8720 -1.4996 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5346 -1.8572 1.5826 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2935 1.3984 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0772 -0.8868 -0.0134 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3286 0.4781 -0.1533 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2408 0.2060 -1.0749 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9227 -0.6569 -1.8367 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4123 3.6067 0.0627 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7380 -3.1712 -0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9162 1.0412 -1.8319 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3521 -0.2706 -1.1730 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4244 -1.8186 1.3761 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2053 -1.1842 -1.6250 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3919 -3.2583 -0.4720 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6934 -2.4431 -1.6046 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0318 -2.5528 -1.9656 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0594 2.0355 2.0562 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5356 -2.3786 0.4133 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1692 1.6302 0.4389 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7123 0.5863 -2.5285 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1271 1.9567 -1.5360 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7355 -2.7822 2.1350 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4074 -1.7050 0.9423 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4471 -1.0746 2.3401 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6385 0.4562 -0.0943 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8441 -1.0998 -1.4743 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5780 -0.9367 -2.8260 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6391 3.4419 -0.6955 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0178 3.5486 1.0830 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7791 4.6290 -0.0768 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4006 -3.3877 1.0089 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0179 -3.4993 -0.7679 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6531 -3.7509 -0.1712 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9477 1.3963 -1.9059 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2601 1.7694 -2.3190 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8428 0.0730 -2.3372 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 8 1 0 0 0 0
2 20 1 0 0 0 0
3 16 2 0 0 0 0
4 21 1 0 0 0 0
4 26 1 0 0 0 0
5 22 1 0 0 0 0
5 27 1 0 0 0 0
6 23 1 0 0 0 0
6 28 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
7 29 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
9 13 1 0 0 0 0
9 30 1 0 0 0 0
10 14 2 0 0 0 0
11 15 2 0 0 0 0
11 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 17 2 0 0 0 0
13 18 1 0 0 0 0
14 16 1 0 0 0 0
14 35 1 0 0 0 0
15 16 1 0 0 0 0
15 19 1 0 0 0 0
17 22 1 0 0 0 0
17 36 1 0 0 0 0
18 21 2 0 0 0 0
18 37 1 0 0 0 0
19 24 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
21 23 1 0 0 0 0
22 23 2 0 0 0 0
24 25 2 0 0 0 0
24 43 1 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
26 46 1 0 0 0 0
26 47 1 0 0 0 0
26 48 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
27 51 1 0 0 0 0
28 52 1 0 0 0 0
28 53 1 0 0 0 0
28 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3R,3aR)-3a-methoxy-3-methyl-5-prop-2-enyl-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1-benzofuran-6-one
4.2 InChl
InChI=1S/C22H26O6/c1-7-8-14-12-22(27-6)13(2)20(28-19(22)11-16(14)23)15-9-17(24-3)21(26-5)18(10-15)25-4/h7,9-13,20H,1,8H2,2-6H3/t13-,20+,22-/m1/s1
4.3 InChlKey
MRRHZTMSIVTFSK-ZTHZXAOBSA-N
4.4 Canonical SMILES
CC1C(OC2=CC(=O)C(=CC12OC)CC=C)C3=CC(=C(C(=C3)OC)OC)OC
4.5 lsomeric SMILES
C[C@@H]1[C@H](OC2=CC(=O)C(=C[C@@]12OC)CC=C)C3=CC(=C(C(=C3)OC)OC)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
