3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
76 80 0 1 0 0 0 0 0999 V2000
0.0345 -1.4741 0.6217 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1594 0.1890 0.1507 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5193 0.0078 2.0869 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3127 -3.0928 0.1326 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3657 -4.1061 -2.2707 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5983 -1.1926 -1.1323 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4547 -3.8874 -1.7475 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0024 2.2527 1.0764 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3226 0.7695 -0.8733 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2079 -1.8113 0.3402 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7584 1.5695 0.0047 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8723 -2.4983 -0.2050 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2647 -2.4914 0.8499 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0993 1.7563 1.9158 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5020 3.1363 0.4201 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5787 4.0910 -2.1884 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1061 -1.0205 -0.1237 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7844 -2.1928 -0.8446 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7725 -2.9309 -1.7255 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4568 -3.3210 -0.9047 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2542 1.3873 0.2210 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0688 0.8521 1.0221 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.1430 0.2431 -0.2698 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.5365 -0.6783 0.8854 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0355 -2.0999 -0.1856 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0406 -0.3241 0.8597 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2852 -1.1218 1.6561 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6377 -1.9242 2.9056 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6639 -0.5002 -0.5992 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6905 0.8410 -0.4953 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8395 -1.2768 -0.1372 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9640 -0.4988 0.4050 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5705 1.6916 -0.9358 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8636 0.8900 0.4473 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1164 -1.1376 0.8695 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9174 1.6506 0.9548 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5496 2.0191 -0.0431 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5308 2.1700 -2.2457 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1688 -0.3748 1.3771 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0698 1.0165 1.4198 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5102 2.8245 -0.4600 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4707 2.9752 -2.6627 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5497 3.3025 -1.7698 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3304 4.3198 1.1975 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7856 -0.2969 -0.8810 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6300 -1.8481 -1.4503 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4703 -2.3023 -2.5721 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1698 -4.0892 -0.1757 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9210 1.9810 -0.6380 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5500 1.6932 1.4964 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6163 -0.3271 -1.0453 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2438 -0.1650 1.5474 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7684 -2.4786 0.5307 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5136 0.4871 1.3726 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3504 -1.0295 1.6397 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6615 -1.7639 1.0222 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2360 -1.3237 3.5995 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7270 -2.2114 3.4426 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1947 -2.8323 2.6566 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7102 -3.8400 -0.3464 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1494 -3.8299 -2.7760 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2188 -4.1099 -1.1887 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4226 2.9927 1.3254 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8680 0.0145 -1.1532 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5803 -2.2881 -0.2295 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8426 2.7346 0.9889 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5802 1.6568 0.9819 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3192 1.9237 -2.9528 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0665 -0.8706 1.7390 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4526 3.3411 -3.6858 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4733 -2.9153 0.4845 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8142 1.1571 2.1915 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4378 4.3267 -3.1214 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2532 5.1989 0.5501 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2063 4.4354 1.8417 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4398 4.2376 1.8286 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 25 1 0 0 0 0
2 22 1 0 0 0 0
2 26 1 0 0 0 0
3 22 1 0 0 0 0
3 27 1 0 0 0 0
4 18 1 0 0 0 0
4 60 1 0 0 0 0
5 19 1 0 0 0 0
5 61 1 0 0 0 0
6 25 1 0 0 0 0
6 29 1 0 0 0 0
7 20 1 0 0 0 0
7 62 1 0 0 0 0
8 21 1 0 0 0 0
8 63 1 0 0 0 0
9 23 1 0 0 0 0
9 64 1 0 0 0 0
10 24 1 0 0 0 0
10 65 1 0 0 0 0
11 30 1 0 0 0 0
11 34 1 0 0 0 0
12 31 2 0 0 0 0
13 35 1 0 0 0 0
13 71 1 0 0 0 0
14 40 1 0 0 0 0
14 72 1 0 0 0 0
15 41 1 0 0 0 0
15 44 1 0 0 0 0
16 43 1 0 0 0 0
16 73 1 0 0 0 0
17 18 1 0 0 0 0
17 26 1 0 0 0 0
17 45 1 0 0 0 0
18 19 1 0 0 0 0
18 46 1 0 0 0 0
19 20 1 0 0 0 0
19 47 1 0 0 0 0
20 25 1 0 0 0 0
20 48 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
21 49 1 0 0 0 0
22 50 1 0 0 0 0
23 24 1 0 0 0 0
23 51 1 0 0 0 0
24 27 1 0 0 0 0
24 52 1 0 0 0 0
25 53 1 0 0 0 0
26 54 1 0 0 0 0
26 55 1 0 0 0 0
27 28 1 0 0 0 0
27 56 1 0 0 0 0
28 57 1 0 0 0 0
28 58 1 0 0 0 0
28 59 1 0 0 0 0
29 30 2 0 0 0 0
29 31 1 0 0 0 0
30 33 1 0 0 0 0
31 32 1 0 0 0 0
32 34 1 0 0 0 0
32 35 2 0 0 0 0
33 37 2 0 0 0 0
33 38 1 0 0 0 0
34 36 2 0 0 0 0
35 39 1 0 0 0 0
36 40 1 0 0 0 0
36 66 1 0 0 0 0
37 41 1 0 0 0 0
37 67 1 0 0 0 0
38 42 2 0 0 0 0
38 68 1 0 0 0 0
39 40 2 0 0 0 0
39 69 1 0 0 0 0
41 43 2 0 0 0 0
42 43 1 0 0 0 0
42 70 1 0 0 0 0
44 74 1 0 0 0 0
44 75 1 0 0 0 0
44 76 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
4.2 InChl
InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(41-9)40-8-16-19(33)22(36)24(38)28(43-16)44-26-20(34)17-13(31)6-11(29)7-15(17)42-25(26)10-3-4-12(30)14(5-10)39-2/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9-,16+,18-,19-,21+,22-,23+,24+,27+,28?/m0/s1
4.3 InChlKey
UIDGLYUNOUKLBM-IDQQZYJHSA-N
4.4 Canonical SMILES
CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)OC)O)O)O)O)O)O
4.5 lsomeric 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(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)OC)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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 金钱草 |
Christi Loosestrife |
Herba Glechomae Longitubae |
| 西红花 |
Saffron |
Stigma Croci |
| 臧红花 |
Saffron Crocus Stigma |
Crocus sativus |
7. 相关靶点
8. 相关疾病
