3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
66 69 0 0 0 0 0 0 0999 V2000
3.8402 -3.1417 0.4108 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4503 -4.5594 0.8350 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3402 3.6302 -0.0680 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0681 -1.6116 -1.8298 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8196 4.7678 0.5175 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6342 1.0400 -1.1114 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6007 -3.2324 -1.0689 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2403 -5.4435 2.5839 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9194 3.7423 -1.7399 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4876 -3.1320 -0.8395 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2530 5.7695 2.2918 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9839 2.1407 0.3929 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5991 -1.1406 -0.5110 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8563 -4.2747 0.8182 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3557 1.6484 -0.7498 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1384 -3.2220 -0.4351 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4109 4.2201 0.8978 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6830 2.7337 0.1739 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8212 -4.5770 0.5121 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6872 -4.9682 1.4456 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0960 5.0440 -0.1755 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0524 5.4246 0.8618 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1560 -0.8855 -2.4352 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7020 0.1370 -1.4499 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5409 -0.4682 0.1121 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4195 0.9199 -0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1322 -4.6930 1.2108 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2677 -4.1715 0.5847 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6550 4.5099 1.4683 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7852 3.7713 1.1074 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5345 -0.4107 -1.2530 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4129 0.9763 -1.3726 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7254 -3.3295 -0.2057 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8613 -2.8069 -0.8306 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3073 3.1841 -0.0373 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4382 2.4447 -0.3979 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7582 -2.6145 -0.4370 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3187 -4.8323 1.5302 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2554 3.1174 -0.9280 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3743 -2.6795 -1.0522 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2357 5.0133 1.3334 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9069 1.9596 -0.1529 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7789 -4.9232 0.9148 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6550 -4.9990 -0.4855 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6783 -6.0529 1.5952 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7895 -4.4537 2.4076 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7276 5.2606 -1.1846 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0280 5.5877 0.0120 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3624 5.0875 1.8572 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8989 6.5089 0.8600 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9372 -1.5735 -2.7762 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7393 -0.3815 -3.3134 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5208 0.7022 -1.9070 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0523 -0.3559 -0.5364 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7877 -0.9985 0.6886 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5770 1.4035 0.4800 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2645 -5.4241 2.0044 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2457 -4.5123 0.9150 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7666 5.3070 2.1990 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7366 4.0190 1.5714 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3660 -0.9034 -1.7508 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1542 1.5144 -1.9582 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2478 -2.9711 -0.5303 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7178 -2.0747 -1.6207 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3569 2.9198 -0.4933 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3133 1.6422 -1.1200 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 37 1 0 0 0 0
2 20 1 0 0 0 0
2 38 1 0 0 0 0
3 21 1 0 0 0 0
3 39 1 0 0 0 0
4 23 1 0 0 0 0
4 40 1 0 0 0 0
5 22 1 0 0 0 0
5 41 1 0 0 0 0
6 24 1 0 0 0 0
6 42 1 0 0 0 0
7 37 2 0 0 0 0
8 38 2 0 0 0 0
9 39 2 0 0 0 0
10 40 2 0 0 0 0
11 41 2 0 0 0 0
12 42 2 0 0 0 0
13 25 2 0 0 0 0
13 31 1 0 0 0 0
13 37 1 0 0 0 0
14 27 2 0 0 0 0
14 33 1 0 0 0 0
14 38 1 0 0 0 0
15 26 2 0 0 0 0
15 32 1 0 0 0 0
15 39 1 0 0 0 0
16 28 2 0 0 0 0
16 34 1 0 0 0 0
16 40 1 0 0 0 0
17 29 2 0 0 0 0
17 35 1 0 0 0 0
17 41 1 0 0 0 0
18 30 2 0 0 0 0
18 36 1 0 0 0 0
18 42 1 0 0 0 0
19 20 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
21 22 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
23 24 1 0 0 0 0
23 51 1 0 0 0 0
23 52 1 0 0 0 0
24 53 1 0 0 0 0
24 54 1 0 0 0 0
25 26 1 0 0 0 0
25 55 1 0 0 0 0
26 56 1 0 0 0 0
27 28 1 0 0 0 0
27 57 1 0 0 0 0
28 58 1 0 0 0 0
29 30 1 0 0 0 0
29 59 1 0 0 0 0
30 60 1 0 0 0 0
31 32 2 0 0 0 0
31 61 1 0 0 0 0
32 62 1 0 0 0 0
33 34 2 0 0 0 0
33 63 1 0 0 0 0
34 64 1 0 0 0 0
35 36 2 0 0 0 0
35 65 1 0 0 0 0
36 66 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3,6,13,16,23,26-hexaoxatetracyclo[26.2.2.28,11.218,21]hexatriaconta-1(31),8,10,18(34),19,21(33),28(32),29,35-nonaene-2,7,12,17,22,27-hexone
4.2 InChl
InChI=1S/C30H24O12/c31-25-19-1-2-20(4-3-19)26(32)38-15-16-40-28(34)22-9-11-24(12-10-22)30(36)42-18-17-41-29(35)23-7-5-21(6-8-23)27(33)39-14-13-37-25/h1-12H,13-18H2
4.3 InChlKey
IICRGUKQYYOPIG-UHFFFAOYSA-N
4.4 Canonical SMILES
C1COC(=O)C2=CC=C(C=C2)C(=O)OCCOC(=O)C3=CC=C(C=C3)C(=O)OCCOC(=O)C4=CC=C(C=C4)C(=O)O1
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
