3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
84 88 0 1 0 0 0 0 0999 V2000
3.1253 1.2620 -0.5736 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4179 -2.5996 0.1074 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2410 -1.2867 -0.6567 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9668 0.8494 -2.8469 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7923 3.0248 -1.1318 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3724 3.0622 0.7057 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2989 -4.7444 0.4566 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4677 4.6520 -0.3383 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4237 -3.6619 2.7605 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2178 -2.0961 3.6706 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4429 0.7372 -0.1930 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9631 1.5533 2.9025 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8984 0.2874 1.6624 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8548 -1.5820 -2.5663 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8270 0.8159 -1.7353 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2987 1.2267 -1.6460 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4293 2.7369 -1.4480 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6974 -3.3726 0.4701 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5294 3.2261 -0.3131 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7414 -2.6016 -0.4384 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6499 -2.8297 1.8992 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2116 -2.7707 2.4148 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3225 -2.0210 1.4130 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6675 -0.6990 -1.8156 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1078 2.6828 -0.4572 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8501 -2.0624 1.8124 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0634 2.6678 0.7580 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6242 1.8444 1.7947 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1680 3.0896 -0.2249 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7104 1.4430 1.8487 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1666 2.6879 -0.1709 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6059 1.8648 0.8659 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0194 1.4410 0.9241 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7432 0.3019 -0.2367 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8051 1.7431 1.9699 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6568 0.5443 0.7877 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1383 -0.4110 -1.3690 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2140 1.3003 1.9691 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1668 -0.6759 -2.4750 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9693 0.0766 0.6891 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4483 -0.8798 -1.4714 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3615 -0.6364 -0.4444 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6726 -2.1002 -2.4898 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4092 -2.5417 -2.3394 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2806 -1.5660 -2.1357 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9849 -3.9826 -2.3650 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3583 1.2481 -2.6294 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8014 0.7124 -0.8184 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2123 3.2733 -2.3792 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7270 -3.3249 0.0971 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9504 2.9448 0.6595 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6799 -3.1285 -1.3995 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0977 -1.8288 1.9379 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8365 -3.7860 2.5897 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6167 -0.9650 1.3585 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1547 -1.1066 -2.7079 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5963 -0.9325 -1.8627 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6350 3.1230 -1.3450 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4856 -3.0948 1.8529 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2387 -1.5440 1.0663 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6841 -1.5932 2.7865 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5272 1.2981 -3.5892 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0100 2.5784 -0.2959 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3955 -5.0697 -0.4546 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0958 4.9228 -1.1950 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3289 -3.6877 2.4061 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5166 -1.1830 3.5207 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3183 1.5099 2.5609 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4864 3.7456 -1.0299 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0321 0.7962 2.6614 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8531 3.0299 -0.9417 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4542 2.3059 2.8277 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6623 -0.4825 -3.4366 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3511 0.0514 -2.4602 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3832 -1.0014 -0.5214 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4396 -2.8564 -2.6542 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5129 0.7873 2.3982 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7902 -1.8253 -2.4593 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3939 -0.6528 -2.7259 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3273 -2.0064 -2.4504 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1918 -1.3042 -1.0767 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8419 -4.6524 -2.4904 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4868 -4.2493 -1.4272 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2941 -4.1644 -3.1945 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 20 1 0 0 0 0
2 23 1 0 0 0 0
3 20 1 0 0 0 0
3 24 1 0 0 0 0
4 16 1 0 0 0 0
4 62 1 0 0 0 0
5 17 1 0 0 0 0
5 63 1 0 0 0 0
6 25 1 0 0 0 0
6 27 1 0 0 0 0
7 18 1 0 0 0 0
7 64 1 0 0 0 0
8 19 1 0 0 0 0
8 65 1 0 0 0 0
9 21 1 0 0 0 0
9 66 1 0 0 0 0
10 22 1 0 0 0 0
10 67 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 38 2 0 0 0 0
13 40 1 0 0 0 0
13 77 1 0 0 0 0
14 41 1 0 0 0 0
14 78 1 0 0 0 0
15 16 1 0 0 0 0
15 24 1 0 0 0 0
15 47 1 0 0 0 0
16 17 1 0 0 0 0
16 48 1 0 0 0 0
17 19 1 0 0 0 0
17 49 1 0 0 0 0
18 20 1 0 0 0 0
18 21 1 0 0 0 0
18 50 1 0 0 0 0
19 25 1 0 0 0 0
19 51 1 0 0 0 0
20 52 1 0 0 0 0
21 22 1 0 0 0 0
21 53 1 0 0 0 0
22 23 1 0 0 0 0
22 54 1 0 0 0 0
23 26 1 0 0 0 0
23 55 1 0 0 0 0
24 56 1 0 0 0 0
24 57 1 0 0 0 0
25 58 1 0 0 0 0
26 59 1 0 0 0 0
26 60 1 0 0 0 0
26 61 1 0 0 0 0
27 28 2 0 0 0 0
27 29 1 0 0 0 0
28 30 1 0 0 0 0
28 68 1 0 0 0 0
29 31 2 0 0 0 0
29 69 1 0 0 0 0
30 32 2 0 0 0 0
30 70 1 0 0 0 0
31 32 1 0 0 0 0
31 71 1 0 0 0 0
32 33 1 0 0 0 0
33 35 2 0 0 0 0
34 36 1 0 0 0 0
34 37 2 0 0 0 0
35 38 1 0 0 0 0
35 72 1 0 0 0 0
36 38 1 0 0 0 0
36 40 2 0 0 0 0
37 39 1 0 0 0 0
37 41 1 0 0 0 0
39 43 1 0 0 0 0
39 73 1 0 0 0 0
39 74 1 0 0 0 0
40 42 1 0 0 0 0
41 42 2 0 0 0 0
42 75 1 0 0 0 0
43 44 2 0 0 0 0
43 76 1 0 0 0 0
44 45 1 0 0 0 0
44 46 1 0 0 0 0
45 79 1 0 0 0 0
45 80 1 0 0 0 0
45 81 1 0 0 0 0
46 82 1 0 0 0 0
46 83 1 0 0 0 0
46 84 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5,7-dihydroxy-8-(3-methylbut-2-enyl)-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]chromen-4-one
4.2 InChl
InChI=1S/C32H38O14/c1-13(2)4-9-17-18(33)10-19(34)23-20(35)11-21(45-30(17)23)15-5-7-16(8-6-15)44-32-29(41)27(39)25(37)22(46-32)12-42-31-28(40)26(38)24(36)14(3)43-31/h4-8,10-11,14,22,24-29,31-34,36-41H,9,12H2,1-3H3/t14-,22+,24-,25+,26+,27-,28+,29+,31+,32+/m0/s1
4.3 InChlKey
SRXHUZUEMFPVKO-CSKDTIBZSA-N
4.4 Canonical SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC=C(C=C3)C4=CC(=O)C5=C(C=C(C(=C5O4)CC=C(C)C)O)O)O)O)O)O)O)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
