3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
70 74 0 1 0 0 0 0 0999 V2000
-0.7738 -1.9342 0.4216 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5795 1.1990 1.1661 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6275 0.0955 0.4073 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9307 4.0746 1.3425 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5727 -3.7247 1.9624 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7692 3.0471 -0.0857 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2077 -2.6564 -0.5764 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3837 -5.6017 2.1666 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4187 -5.3403 -0.1493 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7574 4.9537 -0.5847 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5829 -1.4157 1.1978 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3709 -0.5601 -4.7313 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2430 2.9877 0.1888 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9815 -0.0542 2.8845 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1944 3.3098 0.1657 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1361 -2.2179 0.7453 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2072 -3.4003 1.7144 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0237 2.3974 -0.1495 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4948 -4.6218 1.1332 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1699 1.3100 0.9051 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0998 -4.2584 0.6240 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1379 -3.0124 -0.2607 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2633 2.2838 0.5059 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7376 -0.9539 1.3515 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5829 4.2530 -0.9597 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3869 -1.5532 -1.3618 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1110 -0.4248 -0.9435 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8052 -1.5972 -2.6292 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2469 0.6752 -1.8250 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7021 -0.3668 0.3297 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9386 -0.5160 -3.4949 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6545 0.6132 -3.0968 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4176 0.7676 0.7217 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9706 1.8055 -1.4108 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5521 1.8492 -0.1430 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0411 0.8410 2.0528 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8313 3.0599 1.4411 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7718 2.0854 2.3604 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3470 -1.7445 -5.0741 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5546 4.3461 1.6874 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6771 -2.4375 -0.1853 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7524 -3.1378 2.6774 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1234 1.9597 -1.1513 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0899 -5.0807 0.3340 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6529 1.5828 1.8337 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5863 -4.1135 1.4669 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6887 -3.2440 -1.1810 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0333 2.6649 1.1835 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7418 1.8691 -0.3880 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7884 -1.1235 1.6099 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1852 -0.6741 2.2568 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7958 4.9934 -1.1363 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7798 3.7114 -1.8905 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8257 3.4723 2.0976 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9865 -3.9522 1.1123 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7732 3.7601 -0.7465 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2836 -5.8003 2.4773 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1781 -5.4859 -0.9032 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9818 5.5503 -1.3190 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2904 -2.5065 -2.9163 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7493 1.4502 -3.7863 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0826 2.6580 -2.0784 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3757 -2.2329 0.7198 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2433 2.1732 3.3323 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2101 -1.8980 -4.4173 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3119 -2.6189 -5.1086 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7392 -1.6019 -6.0864 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8623 5.1903 1.6054 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0106 4.3808 2.6823 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3507 4.4792 0.9478 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 22 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 15 1 0 0 0 0
4 54 1 0 0 0 0
5 17 1 0 0 0 0
5 55 1 0 0 0 0
6 18 1 0 0 0 0
6 56 1 0 0 0 0
7 22 1 0 0 0 0
7 26 1 0 0 0 0
8 19 1 0 0 0 0
8 57 1 0 0 0 0
9 21 1 0 0 0 0
9 58 1 0 0 0 0
10 25 1 0 0 0 0
10 59 1 0 0 0 0
11 30 1 0 0 0 0
11 63 1 0 0 0 0
12 31 1 0 0 0 0
12 39 1 0 0 0 0
13 35 1 0 0 0 0
13 37 1 0 0 0 0
14 36 2 0 0 0 0
15 18 1 0 0 0 0
15 23 1 0 0 0 0
15 25 1 0 0 0 0
16 17 1 0 0 0 0
16 24 1 0 0 0 0
16 41 1 0 0 0 0
17 19 1 0 0 0 0
17 42 1 0 0 0 0
18 20 1 0 0 0 0
18 43 1 0 0 0 0
19 21 1 0 0 0 0
19 44 1 0 0 0 0
20 45 1 0 0 0 0
21 22 1 0 0 0 0
21 46 1 0 0 0 0
22 47 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
24 50 1 0 0 0 0
24 51 1 0 0 0 0
25 52 1 0 0 0 0
25 53 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
27 29 1 0 0 0 0
27 30 1 0 0 0 0
28 31 2 0 0 0 0
28 60 1 0 0 0 0
29 32 2 0 0 0 0
29 34 1 0 0 0 0
30 33 2 0 0 0 0
31 32 1 0 0 0 0
32 61 1 0 0 0 0
33 35 1 0 0 0 0
33 36 1 0 0 0 0
34 35 2 0 0 0 0
34 62 1 0 0 0 0
36 38 1 0 0 0 0
37 38 2 0 0 0 0
37 40 1 0 0 0 0
38 64 1 0 0 0 0
39 65 1 0 0 0 0
39 66 1 0 0 0 0
39 67 1 0 0 0 0
40 68 1 0 0 0 0
40 69 1 0 0 0 0
40 70 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-8-methoxy-2-methylbenzo[g]chromen-4-one
4.2 InChl
InChI=1S/C26H30O14/c1-10-3-13(28)18-14(38-10)5-11-4-12(35-2)6-15(17(11)20(18)30)39-24-22(32)21(31)19(29)16(40-24)7-36-25-23(33)26(34,8-27)9-37-25/h3-6,16,19,21-25,27,29-34H,7-9H2,1-2H3/t16-,19-,21+,22-,23+,24-,25-,26-/m1/s1
4.3 InChlKey
NIVCJAYDAMQSJO-PAMAHNMISA-N
4.4 Canonical SMILES
CC1=CC(=O)C2=C(C3=C(C=C(C=C3C=C2O1)OC)OC4C(C(C(C(O4)COC5C(C(CO5)(CO)O)O)O)O)O)O
4.5 lsomeric SMILES
CC1=CC(=O)C2=C(C3=C(C=C(C=C3C=C2O1)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@](CO5)(CO)O)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
