3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 64 0 1 0 0 0 0 0999 V2000
4.1309 1.2187 -1.2661 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7892 -2.2849 1.4213 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1622 -3.1681 0.3018 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5245 0.7003 2.4671 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4678 -0.8685 -2.8191 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8661 -0.7367 -1.4195 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3798 2.1142 0.9626 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5310 2.2041 -0.0819 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0142 0.6048 1.1333 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0908 0.8112 -0.0627 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2501 -0.0785 0.6130 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0354 2.6039 -1.4680 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8314 2.7049 2.3074 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2965 0.2476 0.4589 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2818 0.3753 -0.6252 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5896 -1.4182 0.7459 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4646 4.0094 -1.4688 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7873 -1.8625 0.1835 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6278 -0.9714 -0.4988 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5002 0.3138 1.1608 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2899 -0.1501 -0.8781 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4868 -0.4811 -1.5133 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6970 -0.0176 0.5258 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6905 -0.4151 -0.8114 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1398 1.8516 -0.4777 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0282 -2.4350 2.8207 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7307 -4.0598 -0.7236 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7984 0.7396 3.1072 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1963 -0.9095 -3.4644 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0508 -0.6423 -0.6305 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5019 2.6909 0.6654 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2958 2.9154 0.2528 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0653 0.3605 2.2001 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2820 1.9140 -1.8552 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8697 2.5708 -2.1796 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7084 2.1835 2.7058 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0877 3.7636 2.1948 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0283 2.6333 3.0486 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4838 4.0777 -0.9300 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2693 4.3279 -2.4985 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1670 4.7244 -1.0285 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5608 -1.3325 -0.9259 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3406 -0.1996 -1.3936 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6285 0.0331 1.0677 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6880 2.5473 -1.1188 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8408 1.1060 -0.0895 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6945 2.4135 0.3490 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2512 -3.0853 3.2316 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9835 -1.4695 3.3336 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0025 -2.9035 2.9911 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0986 -5.0612 -0.4842 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1419 -3.7579 -1.6921 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6376 -4.0911 -0.7730 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4606 1.4825 2.6492 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6270 1.0673 4.1382 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2540 -0.2549 3.1670 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3699 -1.2380 -4.4946 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5325 -1.6500 -3.0048 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7398 0.0844 -3.5229 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8873 -0.9339 -1.2746 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2453 0.3875 -0.3117 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0387 -1.3493 0.2062 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 25 1 0 0 0 0
2 16 1 0 0 0 0
2 26 1 0 0 0 0
3 18 1 0 0 0 0
3 27 1 0 0 0 0
4 20 1 0 0 0 0
4 28 1 0 0 0 0
5 22 1 0 0 0 0
5 29 1 0 0 0 0
6 24 1 0 0 0 0
6 30 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
7 31 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 32 1 0 0 0 0
9 11 1 0 0 0 0
9 14 1 0 0 0 0
9 33 1 0 0 0 0
10 11 2 0 0 0 0
10 15 1 0 0 0 0
11 16 1 0 0 0 0
12 17 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 20 1 0 0 0 0
14 21 2 0 0 0 0
15 19 2 0 0 0 0
16 18 2 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 19 1 0 0 0 0
19 42 1 0 0 0 0
20 23 2 0 0 0 0
21 22 1 0 0 0 0
21 43 1 0 0 0 0
22 24 2 0 0 0 0
23 24 1 0 0 0 0
23 44 1 0 0 0 0
25 45 1 0 0 0 0
25 46 1 0 0 0 0
25 47 1 0 0 0 0
26 48 1 0 0 0 0
26 49 1 0 0 0 0
26 50 1 0 0 0 0
27 51 1 0 0 0 0
27 52 1 0 0 0 0
27 53 1 0 0 0 0
28 54 1 0 0 0 0
28 55 1 0 0 0 0
28 56 1 0 0 0 0
29 57 1 0 0 0 0
29 58 1 0 0 0 0
29 59 1 0 0 0 0
30 60 1 0 0 0 0
30 61 1 0 0 0 0
30 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,2S,3S)-1-ethyl-4,5,7-trimethoxy-2-methyl-3-(2,4,5-trimethoxyphenyl)-2,3-dihydro-1H-indene
4.2 InChl
InChI=1S/C24H32O6/c1-9-14-13(2)21(15-10-17(26-4)18(27-5)11-16(15)25-3)23-22(14)19(28-6)12-20(29-7)24(23)30-8/h10-14,21H,9H2,1-8H3/t13-,14-,21-/m0/s1
4.3 InChlKey
ZPOQFZFDKXZAGL-RXSFTSLZSA-N
4.4 Canonical SMILES
CCC1C(C(C2=C1C(=CC(=C2OC)OC)OC)C3=CC(=C(C=C3OC)OC)OC)C
4.5 lsomeric SMILES
CC[C@H]1[C@@H]([C@H](C2=C1C(=CC(=C2OC)OC)OC)C3=CC(=C(C=C3OC)OC)OC)C
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
