3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
87 94 0 1 0 0 0 0 0999 V2000
0.4653 2.7976 -1.8995 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4285 -0.5591 -2.9421 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6114 0.3598 0.7520 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0490 -1.2781 1.3178 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6768 -1.5603 0.9873 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7375 -0.2433 -0.9378 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7047 -4.2914 0.4610 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1981 4.5855 2.7994 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3562 -4.8535 2.0497 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3434 3.4271 4.2449 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8414 -2.4142 0.3674 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4441 -2.0750 0.6960 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9095 -1.2445 -0.0353 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8242 0.1044 -0.7276 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4530 0.7298 -3.1943 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3825 -1.6652 2.5400 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5024 2.2671 -2.0919 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3519 0.6881 -1.2353 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4681 1.5296 -1.7959 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1906 1.6587 -1.0601 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2806 0.5670 -2.6533 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7062 2.5842 -2.5863 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1468 -0.3430 -2.3364 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0121 2.0975 0.3775 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5472 0.1052 -1.9651 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8872 1.4215 1.2208 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3184 -1.9244 0.7435 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7534 3.1824 0.8519 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4171 -0.8888 1.4157 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0619 -3.3267 1.2957 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5077 -0.9931 -1.1028 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7539 0.7878 -2.1998 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5671 -3.6461 1.3226 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2186 -2.5123 1.9858 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3731 -1.3070 -0.2326 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0555 1.8227 2.5483 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5684 3.5585 2.1665 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8135 -0.9330 0.1166 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.5921 -0.4989 -1.1254 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3118 2.8969 2.9919 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6877 -1.3755 -0.4983 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8051 0.5270 -1.9412 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3732 0.0444 -2.1844 C 0 0 1 0 0 0 0 0 0 0 0 0
6.9348 0.3797 -1.5751 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8687 -0.7074 -0.7282 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7233 -2.7541 1.9199 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5341 1.1016 -2.8953 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6159 4.4962 4.1158 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2516 -2.3254 0.6563 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6501 0.1774 -0.3129 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0500 2.0210 -1.0074 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7481 1.2273 -1.4219 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5504 1.0166 -3.6165 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2544 3.5292 -2.6452 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4731 2.2643 -3.6080 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7666 -1.2910 -1.9438 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4591 -0.0006 -3.1176 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0970 -1.9386 -0.3338 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4596 3.7211 0.2302 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7044 -0.7897 2.4706 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5064 -3.4386 2.2916 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5918 -1.5353 -0.8969 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7785 1.6438 -2.8698 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2073 -3.8128 0.2999 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0611 -2.4040 3.0427 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3510 -2.2245 -0.8368 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7558 1.3298 3.2132 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8306 -0.1428 0.8766 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8612 -1.3647 -1.7417 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8134 1.4868 -1.4114 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3692 -0.8588 -2.8088 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8670 0.9037 -1.7528 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0643 -2.8019 0.8803 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0059 -3.6763 2.4363 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3465 -4.2006 -0.4384 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9474 1.3534 -3.8766 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5055 0.7493 -3.0213 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6605 -4.7116 2.9623 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4189 4.3370 4.8446 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1168 5.4450 4.3438 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4379 -2.7898 0.0366 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7290 -3.2689 0.3677 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3802 -2.1816 1.7353 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6188 0.8662 -0.1592 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4503 -0.1158 -3.6745 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3382 -1.8296 2.4681 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9440 2.9171 -2.5514 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 22 1 0 0 0 0
2 21 1 0 0 0 0
2 23 1 0 0 0 0
3 26 1 0 0 0 0
3 29 1 0 0 0 0
4 29 1 0 0 0 0
4 34 1 0 0 0 0
5 27 1 0 0 0 0
5 35 1 0 0 0 0
6 35 1 0 0 0 0
6 43 1 0 0 0 0
7 30 1 0 0 0 0
7 75 1 0 0 0 0
8 37 1 0 0 0 0
8 48 1 0 0 0 0
9 33 1 0 0 0 0
9 78 1 0 0 0 0
10 40 1 0 0 0 0
10 48 1 0 0 0 0
11 41 1 0 0 0 0
11 49 1 0 0 0 0
12 38 1 0 0 0 0
12 81 1 0 0 0 0
13 45 1 0 0 0 0
13 49 1 0 0 0 0
14 39 1 0 0 0 0
14 84 1 0 0 0 0
15 42 1 0 0 0 0
15 85 1 0 0 0 0
16 46 1 0 0 0 0
16 86 1 0 0 0 0
17 47 1 0 0 0 0
17 87 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
18 23 1 0 0 0 0
18 50 1 0 0 0 0
19 21 1 0 0 0 0
19 22 1 0 0 0 0
19 51 1 0 0 0 0
20 24 1 0 0 0 0
20 52 1 0 0 0 0
21 25 1 0 0 0 0
21 53 1 0 0 0 0
22 54 1 0 0 0 0
22 55 1 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
24 26 1 0 0 0 0
24 28 2 0 0 0 0
25 31 2 0 0 0 0
25 32 1 0 0 0 0
26 36 2 0 0 0 0
27 29 1 0 0 0 0
27 30 1 0 0 0 0
27 58 1 0 0 0 0
28 37 1 0 0 0 0
28 59 1 0 0 0 0
29 60 1 0 0 0 0
30 33 1 0 0 0 0
30 61 1 0 0 0 0
31 41 1 0 0 0 0
31 62 1 0 0 0 0
32 44 2 0 0 0 0
32 63 1 0 0 0 0
33 34 1 0 0 0 0
33 64 1 0 0 0 0
34 46 1 0 0 0 0
34 65 1 0 0 0 0
35 38 1 0 0 0 0
35 66 1 0 0 0 0
36 40 1 0 0 0 0
36 67 1 0 0 0 0
37 40 2 0 0 0 0
38 39 1 0 0 0 0
38 68 1 0 0 0 0
39 42 1 0 0 0 0
39 69 1 0 0 0 0
41 45 2 0 0 0 0
42 43 1 0 0 0 0
42 70 1 0 0 0 0
43 47 1 0 0 0 0
43 71 1 0 0 0 0
44 45 1 0 0 0 0
44 72 1 0 0 0 0
46 73 1 0 0 0 0
46 74 1 0 0 0 0
47 76 1 0 0 0 0
47 77 1 0 0 0 0
48 79 1 0 0 0 0
48 80 1 0 0 0 0
49 82 1 0 0 0 0
49 83 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[[6-[(3S,3aR,6S,6aR)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-1,3-benzodioxol-5-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
4.2 InChl
InChI=1S/C32H38O17/c33-6-21-23(35)25(37)27(39)31(47-21)49-30-26(38)24(36)22(7-34)48-32(30)46-17-5-20-19(44-11-45-20)4-13(17)29-15-9-40-28(14(15)8-41-29)12-1-2-16-18(3-12)43-10-42-16/h1-5,14-15,21-39H,6-11H2/t14-,15-,21+,22+,23+,24+,25-,26-,27+,28+,29+,30+,31-,32+/m0/s1
4.3 InChlKey
TUTPGZDOPYRLSX-GBPWBKNYSA-N
4.4 Canonical SMILES
C1C2C(COC2C3=CC4=C(C=C3OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)OCO4)C(O1)C7=CC8=C(C=C7)OCO8
4.5 lsomeric SMILES
C1[C@H]2[C@H](CO[C@@H]2C3=CC4=C(C=C3O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)OCO4)[C@H](O1)C7=CC8=C(C=C7)OCO8
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
