3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 38 0 0 0 0 0 0 0999 V2000
-0.4972 0.9726 -0.3581 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5683 -2.1462 0.2403 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7837 2.8878 -0.1875 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0488 -0.0742 0.2313 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2311 0.2798 0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8838 0.7920 0.3220 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1549 -1.0221 -0.4437 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4033 0.7854 0.5622 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0012 -1.2273 -0.5522 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2136 0.2479 0.9280 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6838 1.7509 -0.4281 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8550 0.8304 -0.5552 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0415 1.1459 -0.0538 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2817 -1.8411 -0.3702 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5301 -0.0335 0.6356 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4693 -1.3468 0.1693 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1184 -2.0580 -0.6395 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3307 -0.5829 0.8409 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2831 -1.7358 0.0571 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7833 0.7013 -0.1831 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6682 1.6736 -0.2389 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8631 1.4702 1.1726 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2593 -1.4417 -0.8907 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4660 1.8058 0.9308 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1105 -1.5290 -1.0954 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2701 1.1430 1.5429 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6447 2.4000 -1.3105 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7657 2.3768 0.4684 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8451 0.1947 -1.4359 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2389 2.2136 0.0125 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2232 -2.8609 -0.7410 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4524 0.3570 1.0572 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0805 -2.9584 -1.2457 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2377 -0.3322 1.3832 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1525 -2.3832 -0.0098 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5213 -0.3493 -0.2274 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3470 -3.0196 -0.1260 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 21 1 0 0 0 0
2 16 1 0 0 0 0
2 37 1 0 0 0 0
3 21 2 0 0 0 0
4 6 1 0 0 0 0
4 9 2 0 0 0 0
4 10 1 0 0 0 0
5 7 2 0 0 0 0
5 8 1 0 0 0 0
5 13 1 0 0 0 0
6 12 2 0 0 0 0
6 22 1 0 0 0 0
7 14 1 0 0 0 0
7 23 1 0 0 0 0
8 15 2 0 0 0 0
8 24 1 0 0 0 0
9 17 1 0 0 0 0
9 25 1 0 0 0 0
10 18 2 0 0 0 0
10 26 1 0 0 0 0
11 12 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 29 1 0 0 0 0
13 20 2 0 0 0 0
13 30 1 0 0 0 0
14 16 2 0 0 0 0
14 31 1 0 0 0 0
15 16 1 0 0 0 0
15 32 1 0 0 0 0
17 19 2 0 0 0 0
17 33 1 0 0 0 0
18 19 1 0 0 0 0
18 34 1 0 0 0 0
19 35 1 0 0 0 0
20 21 1 0 0 0 0
20 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(E)-3-phenylprop-2-enyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
4.2 InChl
InChI=1S/C18H16O3/c19-17-11-8-16(9-12-17)10-13-18(20)21-14-4-7-15-5-2-1-3-6-15/h1-13,19H,14H2/b7-4+,13-10+
4.3 InChlKey
JDBSEUVQZVQSCN-NJPWYCGFSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C=CCOC(=O)C=CC2=CC=C(C=C2)O
4.5 lsomeric SMILES
C1=CC=C(C=C1)/C=C/COC(=O)/C=C/C2=CC=C(C=C2)O
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
