3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
72 76 0 1 0 0 0 0 0999 V2000
1.7113 1.5569 0.5759 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8536 0.0579 2.7312 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7929 0.8334 -1.6826 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5117 3.4757 0.4629 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9345 3.5488 2.9680 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7291 3.4701 -2.3399 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2930 3.0336 -1.3495 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4229 0.1947 -1.6139 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4057 -0.1359 4.9891 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9596 -1.0978 0.1128 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7446 -1.1212 3.1011 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1632 -4.8047 0.1744 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0956 -4.7142 -1.4385 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6548 2.3396 -2.7815 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2009 1.2565 -2.5245 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3818 1.3030 1.0294 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2213 2.6068 1.5593 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4340 0.2337 2.1315 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5247 2.3497 2.3153 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3389 1.2458 3.3581 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7285 1.9521 -0.7913 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8962 2.9054 -1.0384 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2323 2.1646 -0.9590 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2301 0.9334 -1.8659 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9968 0.0668 -1.5759 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8789 -1.1127 1.5944 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6520 0.8951 4.0501 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1545 -1.7451 0.5838 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8724 -1.0970 -2.5554 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0212 -1.7219 2.1144 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5724 -2.9825 0.0971 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4382 -2.9609 1.6256 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7153 -3.5961 0.6152 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2112 -3.6280 -0.9672 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6958 -1.6994 -0.8966 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3993 -2.8900 -1.4414 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8757 -0.9210 -1.3240 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7121 0.3569 -1.8583 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1539 -1.4641 -1.1937 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8265 1.0920 -2.2624 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2684 -0.7289 -1.5976 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1048 0.5491 -2.1321 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2348 0.9863 0.1858 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5012 3.1399 2.1885 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1258 0.5701 2.9136 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3154 2.0759 1.6060 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6202 1.5506 4.1309 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8139 2.4745 -1.0785 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8944 3.7319 -0.3185 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4345 1.8611 0.0758 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2531 1.2449 -2.9168 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0626 -0.3592 -0.5676 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3848 0.5197 3.3278 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0718 1.7572 4.5770 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1944 3.0537 -0.0864 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2441 3.7935 3.6075 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9602 -1.6690 -2.3587 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7296 -1.7731 -2.4861 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7954 -0.7322 -3.5856 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9061 3.9881 -2.3325 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2661 3.8091 -0.7634 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3969 -0.1142 -0.6921 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3284 -3.4378 2.0292 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2549 -0.3464 5.4135 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4998 -1.6886 3.3323 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9929 -3.3424 -2.2280 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5889 -5.1443 -0.5290 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7160 0.7820 -1.9631 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3023 -2.4565 -0.7749 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2585 -1.1635 -1.4895 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7055 2.5511 -2.7913 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9975 0.7233 -2.3598 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 21 1 0 0 0 0
2 18 1 0 0 0 0
2 20 1 0 0 0 0
3 21 1 0 0 0 0
3 25 1 0 0 0 0
4 17 1 0 0 0 0
4 55 1 0 0 0 0
5 19 1 0 0 0 0
5 56 1 0 0 0 0
6 22 1 0 0 0 0
6 60 1 0 0 0 0
7 23 1 0 0 0 0
7 61 1 0 0 0 0
8 24 1 0 0 0 0
8 62 1 0 0 0 0
9 27 1 0 0 0 0
9 64 1 0 0 0 0
10 28 1 0 0 0 0
10 35 1 0 0 0 0
11 30 1 0 0 0 0
11 65 1 0 0 0 0
12 33 1 0 0 0 0
12 67 1 0 0 0 0
13 34 2 0 0 0 0
14 40 1 0 0 0 0
14 71 1 0 0 0 0
15 42 1 0 0 0 0
15 72 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
16 43 1 0 0 0 0
17 19 1 0 0 0 0
17 44 1 0 0 0 0
18 26 1 0 0 0 0
18 45 1 0 0 0 0
19 20 1 0 0 0 0
19 46 1 0 0 0 0
20 27 1 0 0 0 0
20 47 1 0 0 0 0
21 22 1 0 0 0 0
21 48 1 0 0 0 0
22 23 1 0 0 0 0
22 49 1 0 0 0 0
23 24 1 0 0 0 0
23 50 1 0 0 0 0
24 25 1 0 0 0 0
24 51 1 0 0 0 0
25 29 1 0 0 0 0
25 52 1 0 0 0 0
26 28 1 0 0 0 0
26 30 2 0 0 0 0
27 53 1 0 0 0 0
27 54 1 0 0 0 0
28 31 2 0 0 0 0
29 57 1 0 0 0 0
29 58 1 0 0 0 0
29 59 1 0 0 0 0
30 32 1 0 0 0 0
31 33 1 0 0 0 0
31 34 1 0 0 0 0
32 33 2 0 0 0 0
32 63 1 0 0 0 0
34 36 1 0 0 0 0
35 36 2 0 0 0 0
35 37 1 0 0 0 0
36 66 1 0 0 0 0
37 38 2 0 0 0 0
37 39 1 0 0 0 0
38 40 1 0 0 0 0
38 68 1 0 0 0 0
39 41 2 0 0 0 0
39 69 1 0 0 0 0
40 42 2 0 0 0 0
41 42 1 0 0 0 0
41 70 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
8-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
4.2 InChl
InChI=1S/C27H30O15/c1-8-19(34)21(36)23(38)27(39-8)42-26-22(37)20(35)16(7-28)41-25(26)18-13(32)5-12(31)17-14(33)6-15(40-24(17)18)9-2-3-10(29)11(30)4-9/h2-6,8,16,19-23,25-32,34-38H,7H2,1H3/t8-,16+,19-,20+,21+,22-,23+,25-,26+,27-/m0/s1
4.3 InChlKey
TVSBSLGTNMNUBC-ZDBFMITKSA-N
4.4 Canonical SMILES
CC1C(C(C(C(O1)OC2C(C(C(OC2C3=C(C=C(C4=C3OC(=CC4=O)C5=CC(=C(C=C5)O)O)O)O)CO)O)O)O)O)O
4.5 lsomeric SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2C3=C(C=C(C4=C3OC(=CC4=O)C5=CC(=C(C=C5)O)O)O)O)CO)O)O)O)O)O
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
