3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
73 76 0 1 0 0 0 0 0999 V2000
0.5131 2.9451 1.0271 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3135 -1.9431 0.4211 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0756 -1.8595 1.0587 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2933 3.9158 2.0860 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8534 1.2962 -1.5252 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9473 -2.3680 -1.4108 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0719 -1.1543 -1.0396 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7913 -0.1303 -1.2582 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3906 -0.6750 -2.3092 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6558 -1.3037 -0.4926 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4951 0.3896 1.9362 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2428 0.5173 1.1110 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7148 1.6743 2.7393 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7218 -0.0219 1.1359 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2081 1.7731 0.7128 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4831 -0.6050 0.7084 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6467 -0.4516 -0.0603 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1168 0.8173 -0.4543 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3610 1.9334 -0.0633 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5771 2.9336 1.9213 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4288 -3.0789 0.8450 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0063 -3.1998 0.2758 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.3288 -2.1307 0.0427 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2349 0.8306 0.1583 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2682 -0.6865 0.5333 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3339 -1.2513 1.3803 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3143 -1.6959 -0.4626 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5919 2.5586 -1.3561 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8571 1.7446 -0.0895 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3270 0.9625 -1.2877 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3640 2.1207 -2.1683 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0364 0.2644 -0.3702 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3603 0.4538 -0.5748 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2220 -4.2696 1.0331 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1026 2.0572 -1.3538 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4590 -1.6282 0.6470 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9723 -0.7756 -0.3305 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2647 -1.4074 -0.2995 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1688 2.5334 -1.7122 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4674 -1.0853 -1.1547 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3132 -0.3879 2.6925 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7058 1.6687 3.2092 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9732 1.7486 3.5455 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6439 2.9388 -0.3655 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3947 -2.7567 1.8930 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8909 -4.0741 0.8270 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0714 -3.4764 -0.7842 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3664 -2.4768 0.1372 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0844 -2.1883 -1.0250 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2324 -0.3426 0.5731 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6927 -0.6116 1.5404 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7223 1.7640 -0.0224 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9453 -1.9275 2.1369 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4751 3.6117 -1.0700 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4710 2.5124 -2.0110 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0411 1.8844 0.6276 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7705 2.0987 0.4017 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6192 0.0881 -1.8637 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2120 2.8393 -2.9828 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5687 1.1543 -2.6446 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0956 -3.9901 2.0849 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2168 -4.3846 0.6150 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7247 -5.2404 0.9845 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8591 2.9507 -0.7860 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9204 -2.5923 0.8428 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6854 -2.5446 0.7468 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3092 -0.7879 0.6053 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2985 -2.4670 -0.0237 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2095 3.1589 -0.8137 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1448 2.3790 -2.0694 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6994 3.0780 -2.5003 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6900 -1.6442 0.4630 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5460 -1.1289 -0.9468 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 20 1 0 0 0 0
2 22 1 0 0 0 0
2 27 1 0 0 0 0
3 16 1 0 0 0 0
3 66 1 0 0 0 0
4 20 2 0 0 0 0
5 33 1 0 0 0 0
5 39 1 0 0 0 0
6 27 2 0 0 0 0
7 37 1 0 0 0 0
7 38 1 0 0 0 0
8 32 2 0 0 0 0
9 40 2 0 0 0 0
10 40 1 0 0 0 0
10 72 1 0 0 0 0
10 73 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
11 41 1 0 0 0 0
12 15 2 0 0 0 0
12 16 1 0 0 0 0
13 20 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 24 2 0 0 0 0
14 26 1 0 0 0 0
15 19 1 0 0 0 0
16 17 2 0 0 0 0
17 18 1 0 0 0 0
17 27 1 0 0 0 0
18 19 2 0 0 0 0
18 30 1 0 0 0 0
19 44 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
21 45 1 0 0 0 0
21 46 1 0 0 0 0
22 34 1 0 0 0 0
22 47 1 0 0 0 0
23 25 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
24 33 1 0 0 0 0
24 52 1 0 0 0 0
25 32 1 0 0 0 0
25 50 1 0 0 0 0
25 51 1 0 0 0 0
26 36 2 0 0 0 0
26 53 1 0 0 0 0
28 29 1 0 0 0 0
28 31 1 0 0 0 0
28 54 1 0 0 0 0
28 55 1 0 0 0 0
29 32 1 0 0 0 0
29 56 1 0 0 0 0
29 57 1 0 0 0 0
30 35 2 3 0 0 0
30 58 1 0 0 0 0
31 35 1 0 0 0 0
31 59 1 0 0 0 0
31 60 1 0 0 0 0
33 37 2 0 0 0 0
34 61 1 0 0 0 0
34 62 1 0 0 0 0
34 63 1 0 0 0 0
35 64 1 0 0 0 0
36 37 1 0 0 0 0
36 65 1 0 0 0 0
38 40 1 0 0 0 0
38 67 1 0 0 0 0
38 68 1 0 0 0 0
39 69 1 0 0 0 0
39 70 1 0 0 0 0
39 71 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[4-[(4S,20R)-22-hydroxy-4-methyl-2,8,18-trioxo-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraen-20-yl]-2-methoxyphenoxy]acetamide
4.2 InChl
InChI=1S/C30H33NO9/c1-17-7-6-10-20(32)9-5-3-4-8-19-14-24-28(29(35)27(19)30(36)39-17)21(15-26(34)40-24)18-11-12-22(23(13-18)37-2)38-16-25(31)33/h4,8,11-14,17,21,35H,3,5-7,9-10,15-16H2,1-2H3,(H2,31,33)/t17-,21+/m0/s1
4.3 InChlKey
KKTFXBSWLJDKQR-LAUBAEHRSA-N
4.4 Canonical SMILES
C[C@H]1CCCC(=O)CCCC=CC2=CC3=C([C@H](CC(=O)O3)C4=CC(=C(C=C4)OCC(=O)N)OC)C(=C2C(=O)O1)O
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
