3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 61 0 1 0 0 0 0 0999 V2000
-4.1626 -1.9737 0.5056 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9829 0.0210 -0.5697 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3857 -2.4459 1.0234 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7359 -1.5391 -1.9003 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4291 -1.8503 -1.4644 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5654 -0.9451 0.8917 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3831 4.0916 -1.3636 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0609 -0.2602 3.5615 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4104 0.8563 -0.6205 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4694 1.9498 -1.0680 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9318 -0.3073 0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4773 3.1657 -0.1276 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4928 -0.4730 0.2354 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8150 -1.3097 0.4152 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7778 1.0309 -0.8471 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1602 -1.1127 0.1797 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6287 0.0263 -0.4344 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0697 -0.0181 1.4213 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6860 4.0577 -0.3984 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2846 -1.0884 -0.7341 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7874 4.0042 -0.2899 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6531 -1.2490 -0.5179 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4382 -0.1788 1.6375 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3144 -1.2490 0.0279 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2553 0.6466 2.4849 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2300 -0.7942 0.6679 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2625 4.7553 0.9264 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6798 -3.6836 0.3745 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2368 -0.9750 -3.1090 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5791 -3.2652 -1.3739 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4182 0.1132 0.4589 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7473 2.2524 -2.0877 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5537 1.5793 -1.1829 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5037 2.8381 0.9155 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1722 1.9016 -1.3578 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8183 4.2495 -1.4689 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6067 3.6219 -0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5738 5.0338 0.0867 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8939 0.1726 2.5603 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9930 -1.0739 0.8707 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8309 -1.8638 -0.7181 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7859 1.5284 2.8632 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7282 0.9877 2.1580 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4787 4.0484 1.7314 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1793 5.3008 0.6857 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5015 5.4703 1.2464 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6728 -3.5819 -0.7163 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6448 -4.0681 0.7161 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9063 -4.4037 0.6567 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3953 -0.8553 -3.7979 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9553 -1.6587 -3.5698 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6929 0.0094 -2.9561 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4381 0.2140 4.2484 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2098 -3.5961 -2.2035 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6074 -3.7628 -1.4537 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0656 -3.5411 -0.4331 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4497 -0.1576 0.7001 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1692 1.0433 0.9796 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3375 0.2551 -0.6234 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 24 1 0 0 0 0
2 17 1 0 0 0 0
2 24 1 0 0 0 0
3 14 1 0 0 0 0
3 28 1 0 0 0 0
4 20 1 0 0 0 0
4 29 1 0 0 0 0
5 22 1 0 0 0 0
5 30 1 0 0 0 0
6 26 1 0 0 0 0
6 31 1 0 0 0 0
7 21 2 0 0 0 0
8 25 1 0 0 0 0
8 53 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 15 2 0 0 0 0
10 12 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 13 1 0 0 0 0
11 14 2 0 0 0 0
12 19 1 0 0 0 0
12 21 1 0 0 0 0
12 34 1 0 0 0 0
13 18 1 0 0 0 0
13 20 2 0 0 0 0
14 16 1 0 0 0 0
15 17 1 0 0 0 0
15 35 1 0 0 0 0
16 17 2 0 0 0 0
18 23 2 0 0 0 0
18 25 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
20 22 1 0 0 0 0
21 27 1 0 0 0 0
22 26 2 0 0 0 0
23 26 1 0 0 0 0
23 39 1 0 0 0 0
24 40 1 0 0 0 0
24 41 1 0 0 0 0
25 42 1 0 0 0 0
25 43 1 0 0 0 0
27 44 1 0 0 0 0
27 45 1 0 0 0 0
27 46 1 0 0 0 0
28 47 1 0 0 0 0
28 48 1 0 0 0 0
28 49 1 0 0 0 0
29 50 1 0 0 0 0
29 51 1 0 0 0 0
29 52 1 0 0 0 0
30 54 1 0 0 0 0
30 55 1 0 0 0 0
30 56 1 0 0 0 0
31 57 1 0 0 0 0
31 58 1 0 0 0 0
31 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S)-4-[6-[6-(hydroxymethyl)-2,3,4-trimethoxyphenyl]-7-methoxy-1,3-benzodioxol-5-yl]-3-methylbutan-2-one
4.2 InChl
InChI=1S/C23H28O8/c1-12(13(2)25)7-14-8-17-21(31-11-30-17)23(29-6)18(14)19-15(10-24)9-16(26-3)20(27-4)22(19)28-5/h8-9,12,24H,7,10-11H2,1-6H3/t12-/m0/s1
4.3 InChlKey
PNXAJTMQLCCLIC-LBPRGKRZSA-N
4.4 Canonical SMILES
C[C@@H](CC1=CC2=C(C(=C1C3=C(C(=C(C=C3CO)OC)OC)OC)OC)OCO2)C(=O)C
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
