3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
88 92 0 1 0 0 0 0 0999 V2000
-4.0202 0.7816 -1.0195 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5598 -0.1392 0.4724 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0928 -0.0226 1.0716 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0878 3.3662 -0.2470 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1610 1.7522 -2.5953 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4632 0.9041 -0.4618 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5740 2.6616 1.9794 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5830 0.1013 -2.2969 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.2199 -0.2651 0.4988 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9367 -0.7905 3.1162 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8793 -0.2773 0.2614 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9778 3.2354 -0.5442 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2489 4.5166 -0.3470 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0811 1.9180 0.6645 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0661 -5.2867 0.3177 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0663 0.9716 0.0225 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2442 2.2183 -0.3063 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1469 -0.2528 0.1313 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3554 0.8622 -0.5217 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.3096 0.6526 -1.6974 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0777 2.3782 0.6702 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.7622 0.5739 -1.2275 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.9123 -0.3934 -0.0533 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.8739 -0.0964 1.0312 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2550 1.0937 0.7524 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9006 -1.4938 0.6017 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9273 -1.1211 2.1600 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8253 0.8903 -0.2520 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5164 -0.2332 0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5523 2.1816 -0.3058 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0007 2.1262 -0.0550 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5905 0.8937 0.2169 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8744 -1.5573 0.0931 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9620 0.8151 0.4604 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7759 3.2879 -0.0864 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7396 1.9728 0.4299 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6046 -0.5032 0.7537 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1476 3.2066 0.1570 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9422 -2.2953 1.2748 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1990 -2.0727 -1.0132 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3345 -3.5485 1.3504 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5914 -3.3260 -0.9378 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0859 -1.2082 -0.4890 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6590 -4.0638 0.2441 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6909 -2.4019 -0.9716 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6506 -3.2113 -0.2436 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2150 -3.0485 -2.2223 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6077 -5.7531 -0.8503 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5550 1.1451 0.9922 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8716 2.1499 -1.3360 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7093 -0.4861 -0.8479 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4996 1.8598 -0.0846 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0368 -0.2507 -2.2559 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4683 3.2345 0.3644 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1439 1.5679 -0.9662 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8076 -1.4253 -0.4102 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0337 0.8986 1.4686 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4285 1.1802 1.6089 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2044 -2.3296 0.7346 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6628 -1.8031 -0.1187 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3680 -1.3253 1.5776 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9041 -1.1259 2.6529 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7055 -2.1258 1.7847 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5402 4.1423 -0.4553 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3970 2.5656 -2.1176 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8076 2.8199 2.5566 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2570 -0.7750 -2.5639 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3179 0.6436 0.8311 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9827 -1.4594 3.8204 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4802 -0.3537 1.4002 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9432 -1.1000 1.3848 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7513 4.1110 0.1325 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4628 -1.9072 2.1469 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1409 -1.5155 -1.9453 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3900 -4.1185 2.2738 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0840 -3.6662 -1.8341 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8528 -0.6745 -1.0499 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2943 4.4515 -0.5021 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4521 2.8148 0.6009 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7800 -3.3568 -0.8932 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0578 -4.2001 -0.0037 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2810 -2.7938 0.6910 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6814 -4.0109 -1.9889 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4011 -3.2163 -2.9349 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9667 -2.4226 -2.7144 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0200 -6.7394 -0.6136 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0854 -5.8888 -1.6876 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4531 -5.1074 -1.1115 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 19 1 0 0 0 0
2 19 1 0 0 0 0
2 24 1 0 0 0 0
3 18 1 0 0 0 0
3 25 1 0 0 0 0
4 17 1 0 0 0 0
4 64 1 0 0 0 0
5 20 1 0 0 0 0
5 65 1 0 0 0 0
6 25 1 0 0 0 0
6 28 1 0 0 0 0
7 21 1 0 0 0 0
7 66 1 0 0 0 0
8 22 1 0 0 0 0
8 67 1 0 0 0 0
9 23 1 0 0 0 0
9 68 1 0 0 0 0
10 27 1 0 0 0 0
10 69 1 0 0 0 0
11 29 1 0 0 0 0
11 32 1 0 0 0 0
12 30 2 0 0 0 0
13 35 1 0 0 0 0
13 78 1 0 0 0 0
14 36 1 0 0 0 0
14 79 1 0 0 0 0
15 44 1 0 0 0 0
15 48 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
16 49 1 0 0 0 0
17 21 1 0 0 0 0
17 50 1 0 0 0 0
18 26 1 0 0 0 0
18 51 1 0 0 0 0
19 20 1 0 0 0 0
19 52 1 0 0 0 0
20 22 1 0 0 0 0
20 53 1 0 0 0 0
21 25 1 0 0 0 0
21 54 1 0 0 0 0
22 23 1 0 0 0 0
22 55 1 0 0 0 0
23 24 1 0 0 0 0
23 56 1 0 0 0 0
24 27 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 62 1 0 0 0 0
27 63 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
29 33 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
31 35 2 0 0 0 0
32 34 2 0 0 0 0
33 39 2 0 0 0 0
33 40 1 0 0 0 0
34 36 1 0 0 0 0
34 37 1 0 0 0 0
35 38 1 0 0 0 0
36 38 2 0 0 0 0
37 43 1 0 0 0 0
37 70 1 0 0 0 0
37 71 1 0 0 0 0
38 72 1 0 0 0 0
39 41 1 0 0 0 0
39 73 1 0 0 0 0
40 42 2 0 0 0 0
40 74 1 0 0 0 0
41 44 2 0 0 0 0
41 75 1 0 0 0 0
42 44 1 0 0 0 0
42 76 1 0 0 0 0
43 45 2 0 0 0 0
43 77 1 0 0 0 0
45 46 1 0 0 0 0
45 47 1 0 0 0 0
46 80 1 0 0 0 0
46 81 1 0 0 0 0
46 82 1 0 0 0 0
47 83 1 0 0 0 0
47 84 1 0 0 0 0
47 85 1 0 0 0 0
48 86 1 0 0 0 0
48 87 1 0 0 0 0
48 88 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one
4.2 InChl
InChI=1S/C33H40O15/c1-13(2)5-10-17-18(35)11-19(36)21-23(38)31(29(46-30(17)21)15-6-8-16(43-4)9-7-15)48-32-27(42)25(40)28(14(3)44-32)47-33-26(41)24(39)22(37)20(12-34)45-33/h5-9,11,14,20,22,24-28,32-37,39-42H,10,12H2,1-4H3/t14-,20+,22+,24-,25-,26+,27+,28-,32-,33-/m0/s1
4.3 InChlKey
VCWUZNQATFVWGL-ITFJRHMYSA-N
4.4 Canonical SMILES
CC1C(C(C(C(O1)OC2=C(OC3=C(C(=CC(=C3C2=O)O)O)CC=C(C)C)C4=CC=C(C=C4)OC)O)O)OC5C(C(C(C(O5)CO)O)O)O
4.5 lsomeric SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=C(C(=CC(=C3C2=O)O)O)CC=C(C)C)C4=CC=C(C=C4)OC)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 川滇淫羊藿 |
David Epimedium |
Epimedium davidii |
7. 相关靶点
8. 相关疾病
