3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 47 0 0 0 0 0 0 0999 V2000
4.2517 0.0996 0.0814 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3403 -0.1402 -0.7489 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5211 0.7432 -2.1518 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0454 1.2651 0.9437 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9805 1.1098 1.1038 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4028 -0.5996 -0.5800 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9435 0.5105 0.5325 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6774 -0.2910 0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3534 0.9401 0.8128 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6507 -0.0301 -0.2480 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0375 0.4233 -0.9496 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3480 0.8241 -0.6891 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0470 -0.7208 -0.2359 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2285 -0.2039 1.4938 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0819 -0.6047 1.2335 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5799 0.3771 0.2415 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7135 -1.8375 0.2528 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6855 0.0599 -1.0794 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9959 -1.3459 0.4393 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6659 1.0540 0.1053 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2447 0.3988 0.1420 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0328 0.1766 -0.4947 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3516 -2.2083 -0.2169 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8153 -0.8879 -1.4607 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4881 1.9850 0.5066 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5751 0.8670 1.8846 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6782 -0.1664 -1.3364 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9090 1.3805 -1.4363 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6802 -0.4556 2.4497 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6227 -1.1552 1.9995 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2945 -1.5807 1.1456 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2848 -2.5678 -0.3294 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7905 -2.3211 0.5908 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3358 0.3538 -0.2480 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4582 0.9634 -1.6557 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2480 -0.6224 -1.7253 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9699 -1.2436 1.5299 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9950 -1.6882 0.1509 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2780 -2.1273 0.1668 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3991 2.0045 -0.3694 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6684 0.7740 -0.2346 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7097 1.2259 1.1865 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8700 1.2476 -0.5282 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2578 -2.6073 0.7983 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6521 -2.7448 -0.8674 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3621 -2.4366 -0.5703 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1259 1.2386 -2.6826 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 16 1 0 0 0 0
2 21 1 0 0 0 0
2 22 1 0 0 0 0
3 11 1 0 0 0 0
3 47 1 0 0 0 0
4 16 2 0 0 0 0
5 21 2 0 0 0 0
6 16 1 0 0 0 0
6 17 1 0 0 0 0
6 18 1 0 0 0 0
6 24 1 0 0 0 0
7 9 1 0 0 0 0
7 12 2 0 0 0 0
7 14 1 0 0 0 0
8 11 2 0 0 0 0
8 13 1 0 0 0 0
8 15 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 19 1 0 0 0 0
10 20 1 0 0 0 0
10 21 1 0 0 0 0
10 27 1 0 0 0 0
11 12 1 0 0 0 0
12 28 1 0 0 0 0
13 22 2 0 0 0 0
13 23 1 0 0 0 0
14 15 2 0 0 0 0
14 29 1 0 0 0 0
15 30 1 0 0 0 0
17 31 1 0 0 0 0
17 32 1 0 0 0 0
17 33 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
19 37 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
22 43 1 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
23 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[3-hydroxy-4-[(E)-1-(2-methylpropanoyloxy)prop-1-en-2-yl]phenyl]methyl 2-methylpropanoate
4.2 InChl
InChI=1S/C18H24O5/c1-11(2)17(20)22-9-13(5)15-7-6-14(8-16(15)19)10-23-18(21)12(3)4/h6-9,11-12,19H,10H2,1-5H3/b13-9+
4.3 InChlKey
BZJQETVPXZIJDR-UKTHLTGXSA-N
4.4 Canonical SMILES
CC(C)C(=O)OCC1=CC(=C(C=C1)C(=COC(=O)C(C)C)C)O
4.5 lsomeric SMILES
CC(C)C(=O)OCC1=CC(=C(C=C1)/C(=C/OC(=O)C(C)C)/C)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
