3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
72 75 0 1 0 0 0 0 0999 V2000
5.5093 2.2107 -0.7886 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.7500 1.3381 0.1882 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7515 0.7848 -1.6156 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2397 -1.7434 1.1004 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3984 1.1862 1.8925 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7369 -3.2520 0.6092 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1653 -0.2987 -0.9024 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6205 4.5228 0.1827 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9218 3.8718 -1.9163 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1603 -3.5746 -0.8617 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5950 -0.3346 -0.0596 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8111 -2.9780 -0.3257 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5593 0.6741 0.7072 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2202 1.2972 2.0775 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1428 0.8215 2.5744 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4141 0.8291 -0.2713 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8679 1.0182 0.0895 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9366 -0.8006 0.7783 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2265 1.0415 1.5429 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0043 1.1933 -0.8751 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2889 1.0652 3.1510 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3144 -0.9068 0.3747 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7157 0.3728 0.0524 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6187 2.5992 -0.7216 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0248 0.0755 -0.7279 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1485 -2.0021 0.2885 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0034 0.6163 -0.3824 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4537 -1.7704 -0.1474 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8785 -0.4707 -0.4805 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3591 0.3801 -0.4589 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6266 -1.2546 -0.8624 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6092 3.7125 -0.9168 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5624 -2.2801 -0.7277 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2952 -0.6453 -0.3243 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8967 -1.9754 -0.4585 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6906 -4.3096 0.4804 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4047 -0.4059 -2.3032 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7385 5.6486 0.1279 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7786 -3.7986 -1.1363 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9182 1.0492 0.0624 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0047 -3.5074 0.9839 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1664 2.3875 1.9355 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4173 1.3874 3.4728 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1329 -0.2417 2.8374 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6399 1.1268 -1.9096 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4031 0.0024 3.3872 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0174 1.5819 4.0782 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2616 1.4544 2.8345 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1127 2.7528 0.2446 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3854 2.7727 -1.4893 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7152 0.6802 -1.6804 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1912 -2.5609 -0.2488 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6580 1.4113 -0.3575 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5809 -1.4358 -1.0851 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0107 -4.4352 -0.5594 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1882 -5.2359 0.7774 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5376 -4.1694 1.1603 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4560 -0.1701 -2.4898 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7839 0.2986 -2.8654 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2107 -1.4278 -2.6441 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0056 6.2993 -0.7101 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2990 5.3115 0.0414 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8479 6.2117 1.0586 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6363 -4.8821 -1.2067 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1413 -3.4482 -0.3171 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4855 -3.3772 -2.1040 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9914 1.1097 0.2721 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7507 1.5892 -0.8760 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4055 1.5119 0.9128 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7611 -4.2950 0.9266 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3618 -2.7289 1.6655 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0754 -3.9424 1.3651 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 1 0 0 0 0
2 13 1 0 0 0 0
2 23 1 0 0 0 0
3 16 1 0 0 0 0
3 51 1 0 0 0 0
4 18 2 0 0 0 0
5 19 2 0 0 0 0
6 26 1 0 0 0 0
6 36 1 0 0 0 0
7 29 1 0 0 0 0
7 37 1 0 0 0 0
8 32 1 0 0 0 0
8 38 1 0 0 0 0
9 32 2 0 0 0 0
10 33 1 0 0 0 0
10 39 1 0 0 0 0
11 34 1 0 0 0 0
11 40 1 0 0 0 0
12 35 1 0 0 0 0
12 41 1 0 0 0 0
13 14 1 0 0 0 0
13 16 1 0 0 0 0
13 18 1 0 0 0 0
14 15 1 0 0 0 0
14 21 1 0 0 0 0
14 42 1 0 0 0 0
15 19 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 17 2 0 0 0 0
17 19 1 0 0 0 0
17 20 1 0 0 0 0
18 22 1 0 0 0 0
20 24 1 0 0 0 0
20 25 1 0 0 0 0
20 45 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
22 23 2 0 0 0 0
22 26 1 0 0 0 0
23 27 1 0 0 0 0
24 32 1 0 0 0 0
24 49 1 0 0 0 0
24 50 1 0 0 0 0
25 30 2 0 0 0 0
25 31 1 0 0 0 0
26 28 2 0 0 0 0
27 29 2 0 0 0 0
28 29 1 0 0 0 0
28 52 1 0 0 0 0
30 34 1 0 0 0 0
30 53 1 0 0 0 0
31 33 2 0 0 0 0
31 54 1 0 0 0 0
33 35 1 0 0 0 0
34 35 2 0 0 0 0
36 55 1 0 0 0 0
36 56 1 0 0 0 0
36 57 1 0 0 0 0
37 58 1 0 0 0 0
37 59 1 0 0 0 0
37 60 1 0 0 0 0
38 61 1 0 0 0 0
38 62 1 0 0 0 0
38 63 1 0 0 0 0
39 64 1 0 0 0 0
39 65 1 0 0 0 0
39 66 1 0 0 0 0
40 67 1 0 0 0 0
40 68 1 0 0 0 0
40 69 1 0 0 0 0
41 70 1 0 0 0 0
41 71 1 0 0 0 0
41 72 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-3-(3,4,5-trimethoxyphenyl)propanoate
4.2 InChl
InChI=1S/C29H31ClO11/c1-13-8-16(31)22(15(11-21(32)39-6)14-9-19(37-4)25(40-7)20(10-14)38-5)27(33)29(13)28(34)23-17(35-2)12-18(36-3)24(30)26(23)41-29/h9-10,12-13,15,33H,8,11H2,1-7H3/t13-,15?,29+/m1/s1
4.3 InChlKey
SNWNLWGZRUZGBY-LGLDPFCDSA-N
4.4 Canonical SMILES
C[C@@H]1CC(=O)C(=C([C@]12C(=O)C3=C(O2)C(=C(C=C3OC)OC)Cl)O)C(CC(=O)OC)C4=CC(=C(C(=C4)OC)OC)OC
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
