3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 55 0 1 0 0 0 0 0999 V2000
-1.6607 -1.5068 -0.0385 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2182 -3.1600 -1.4286 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1971 1.4392 -2.2279 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9569 1.7363 -0.6082 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4688 1.4622 -0.6390 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5388 1.3503 0.3805 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1136 0.2927 1.5077 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1942 -0.7234 1.0663 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0905 -0.4295 1.0151 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3008 -1.4159 0.1200 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4896 -0.0655 0.6502 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1376 0.5678 3.0041 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4324 -0.2041 1.2701 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3755 -1.0000 0.6141 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6141 -2.2053 -0.5503 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9688 -1.9935 -0.2913 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8301 -0.7860 0.8701 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6566 0.3651 -0.6682 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5163 0.1078 1.5951 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4921 0.2372 -0.0658 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8562 0.9604 -1.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7216 0.7137 1.2324 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8611 1.1299 -0.0756 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9575 0.4929 0.2670 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5293 1.9293 -1.9721 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2420 -3.9231 -2.0704 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7825 1.8017 -0.4688 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1802 2.8265 -1.4875 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2028 1.2363 0.9541 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4039 -1.4499 1.8655 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3269 1.2468 3.2895 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0820 1.0345 3.3008 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0145 -0.3525 3.5860 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7416 0.5800 1.9538 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7542 -2.5693 -0.7710 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9681 -0.4655 1.9115 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3619 -1.7437 0.7943 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8775 0.2530 -1.4143 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3817 -0.2288 2.6201 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4098 -0.0989 -1.1077 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9462 1.1891 -0.0263 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5156 0.8493 1.9580 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0481 0.8680 1.2930 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5299 -0.4371 0.1715 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2284 1.4080 -2.6361 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5590 3.0008 -2.2009 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7448 -4.6344 -2.7378 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8823 -3.2900 -2.6940 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8179 -4.5093 -1.3465 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0582 2.4161 -2.4930 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5741 3.7273 -1.3628 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2318 3.0914 -1.3444 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 10 1 0 0 0 0
2 15 1 0 0 0 0
2 26 1 0 0 0 0
3 21 1 0 0 0 0
3 25 1 0 0 0 0
4 23 1 0 0 0 0
4 25 1 0 0 0 0
5 24 1 0 0 0 0
5 27 1 0 0 0 0
6 27 2 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 11 1 0 0 0 0
8 30 1 0 0 0 0
9 10 2 0 0 0 0
9 13 1 0 0 0 0
10 15 1 0 0 0 0
11 18 2 0 0 0 0
11 19 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 14 2 0 0 0 0
13 34 1 0 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
15 16 2 0 0 0 0
16 35 1 0 0 0 0
17 20 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
18 21 1 0 0 0 0
18 38 1 0 0 0 0
19 22 2 0 0 0 0
19 39 1 0 0 0 0
20 24 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
21 23 2 0 0 0 0
22 23 1 0 0 0 0
22 42 1 0 0 0 0
24 43 1 0 0 0 0
24 44 1 0 0 0 0
25 45 1 0 0 0 0
25 46 1 0 0 0 0
26 47 1 0 0 0 0
26 48 1 0 0 0 0
26 49 1 0 0 0 0
27 28 1 0 0 0 0
28 50 1 0 0 0 0
28 51 1 0 0 0 0
28 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[(2S,3S)-2-(1,3-benzodioxol-5-yl)-7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-5-yl]propyl acetate
4.2 InChl
InChI=1S/C22H24O6/c1-13-17-9-15(5-4-8-25-14(2)23)10-20(24-3)22(17)28-21(13)16-6-7-18-19(11-16)27-12-26-18/h6-7,9-11,13,21H,4-5,8,12H2,1-3H3/t13-,21-/m0/s1
4.3 InChlKey
VTRIMEHDVSQBRE-ZSEKCTLFSA-N
4.4 Canonical SMILES
C[C@@H]1[C@H](OC2=C1C=C(C=C2OC)CCCOC(=O)C)C3=CC4=C(C=C3)OCO4
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
7. 相关靶点
8. 相关疾病
