3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 42 0 1 0 0 0 0 0999 V2000
-0.8333 -2.6353 -0.2219 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2071 2.6701 0.3903 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0731 0.8363 -0.5488 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2030 -0.8482 0.7600 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2264 -0.4021 0.4030 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2492 -0.2038 -0.0853 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1628 -1.3222 -0.0682 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5810 0.9383 0.5555 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4686 -0.7589 2.2643 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8724 1.3585 0.2370 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4542 -0.9020 -0.3867 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8090 0.4385 -0.2340 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5124 -0.6943 -1.3643 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9643 0.8898 0.4031 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4906 -0.0911 -2.1548 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9423 1.4931 -0.3875 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2055 1.0027 -1.6665 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1962 -1.6415 2.9604 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8524 -3.5060 -0.7092 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1914 3.5453 0.8770 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9690 -0.1671 -1.0234 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2772 -1.9230 0.5380 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1784 1.6141 0.9307 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0397 0.0793 2.8099 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1795 -1.6126 -0.7512 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9625 -1.5448 -1.7586 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7766 1.3106 1.3867 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6953 -0.4725 -3.1509 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4964 2.3472 -0.0092 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9663 1.4730 -2.2825 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3433 -1.5132 4.0271 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6551 -2.4991 2.4812 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4139 -4.5079 -0.7690 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1628 -3.2397 -1.7256 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6954 -3.5748 -0.0129 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6306 4.5468 0.9349 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3464 3.6098 0.1829 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8794 3.2772 1.8923 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9255 0.3276 -1.2234 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1643 -0.9301 -0.2619 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6328 -0.5947 -1.9743 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 19 1 0 0 0 0
2 10 1 0 0 0 0
2 20 1 0 0 0 0
3 12 1 0 0 0 0
3 21 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
4 22 1 0 0 0 0
5 7 1 0 0 0 0
5 8 2 0 0 0 0
6 13 2 0 0 0 0
6 14 1 0 0 0 0
7 11 2 0 0 0 0
8 10 1 0 0 0 0
8 23 1 0 0 0 0
9 18 2 0 0 0 0
9 24 1 0 0 0 0
10 12 2 0 0 0 0
11 12 1 0 0 0 0
11 25 1 0 0 0 0
13 15 1 0 0 0 0
13 26 1 0 0 0 0
14 16 2 0 0 0 0
14 27 1 0 0 0 0
15 17 2 0 0 0 0
15 28 1 0 0 0 0
16 17 1 0 0 0 0
16 29 1 0 0 0 0
17 30 1 0 0 0 0
18 31 1 0 0 0 0
18 32 1 0 0 0 0
19 33 1 0 0 0 0
19 34 1 0 0 0 0
19 35 1 0 0 0 0
20 36 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1,2,4-trimethoxy-5-[(1R)-1-phenylprop-2-enyl]benzene
4.2 InChl
InChI=1S/C18H20O3/c1-5-14(13-9-7-6-8-10-13)15-11-17(20-3)18(21-4)12-16(15)19-2/h5-12,14H,1H2,2-4H3/t14-/m1/s1
4.3 InChlKey
IUHZDNVFBOTZHT-CQSZACIVSA-N
4.4 Canonical SMILES
COC1=CC(=C(C=C1C(C=C)C2=CC=CC=C2)OC)OC
4.5 lsomeric SMILES
COC1=CC(=C(C=C1[C@H](C=C)C2=CC=CC=C2)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
7. 相关靶点
8. 相关疾病
