3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
82 84 0 1 0 0 0 0 0999 V2000
4.6742 2.6324 2.4007 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8163 -0.3154 -0.7785 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4933 3.0302 -1.8856 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4490 1.4050 -0.3187 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3570 -0.0137 1.1776 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1331 -1.3528 -2.7229 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5496 -2.1103 0.5423 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0701 0.7559 1.5071 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8511 -1.1437 1.8921 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9826 1.8891 -1.1508 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1384 2.7476 -2.6971 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3967 -4.1066 -1.5010 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7716 -3.6889 0.3142 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8244 1.4680 0.2726 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0522 -0.0286 0.0125 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7486 -0.6339 1.3915 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4429 1.6954 1.6604 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4322 0.3346 2.3650 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4410 2.3722 -0.7879 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1697 -0.5865 -1.0969 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2330 -2.0664 1.5610 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9550 2.1573 -0.9012 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1377 3.8400 -0.4841 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8841 -0.7564 -1.6843 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5005 -0.3911 -1.1999 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1731 -1.0368 0.1506 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.0254 0.4967 0.5679 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7376 0.1588 1.3195 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.8491 1.7432 -0.2993 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5291 0.1668 0.3834 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5844 1.6355 -1.1546 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9324 -0.2690 0.8579 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3345 -0.6902 0.4480 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2352 -2.4731 -0.0201 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3240 2.9161 -1.9414 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4863 -2.9008 0.1901 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6443 0.6755 1.7679 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7724 -3.4812 -0.3565 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7411 1.0526 2.1620 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2874 -5.1273 -1.9634 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7489 1.6860 0.3280 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0960 -0.2516 -0.2298 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6689 -0.6087 1.5901 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4649 2.0735 1.6569 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9181 0.3525 3.3319 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4671 0.0177 2.5452 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9869 2.1543 -1.7627 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4241 -0.1179 -2.0542 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3162 -1.6683 -1.1930 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6972 -2.7446 0.8899 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0638 -2.4102 2.5868 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3034 -2.1556 1.3479 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5008 2.3675 0.0192 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1975 1.1439 -1.2277 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6779 4.1990 0.3979 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0662 3.9925 -0.3155 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4241 4.4800 -1.3259 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0725 2.7066 3.2847 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4483 2.8536 -1.9355 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4649 0.7047 -1.1470 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2197 -0.6870 -1.9735 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0629 -1.0594 0.7910 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3619 -0.3547 -0.0353 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5834 0.8572 2.1505 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8036 2.6335 0.3399 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6245 -0.6606 -0.3347 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6628 0.8073 -1.8721 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4252 -0.4203 -0.6152 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1709 3.7645 -1.2661 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1475 3.1420 -2.6255 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7984 -3.9356 0.1387 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4472 1.1989 2.2792 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7928 1.4982 2.0707 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9880 -1.7802 1.1697 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0241 1.1103 -1.7318 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1078 0.3988 2.9589 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7381 2.0774 2.5497 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4454 1.0463 1.3267 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9895 3.5748 -3.1860 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8757 -5.5457 -2.8857 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3668 -5.9257 -1.2195 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2716 -4.7006 -2.1795 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 58 1 0 0 0 0
2 20 1 0 0 0 0
2 24 1 0 0 0 0
3 22 1 0 0 0 0
3 59 1 0 0 0 0
4 30 1 0 0 0 0
4 31 1 0 0 0 0
5 30 1 0 0 0 0
5 33 1 0 0 0 0
6 24 2 0 0 0 0
7 33 1 0 0 0 0
7 36 1 0 0 0 0
8 27 1 0 0 0 0
8 73 1 0 0 0 0
9 28 1 0 0 0 0
9 74 1 0 0 0 0
10 29 1 0 0 0 0
10 75 1 0 0 0 0
11 35 1 0 0 0 0
11 79 1 0 0 0 0
12 38 1 0 0 0 0
12 40 1 0 0 0 0
13 38 2 0 0 0 0
14 15 1 0 0 0 0
14 17 1 0 0 0 0
14 19 1 0 0 0 0
14 41 1 0 0 0 0
15 16 1 0 0 0 0
15 20 1 0 0 0 0
15 42 1 0 0 0 0
16 18 1 0 0 0 0
16 21 1 0 0 0 0
16 43 1 0 0 0 0
17 18 1 0 0 0 0
17 44 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 22 1 0 0 0 0
19 23 1 0 0 0 0
19 47 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
23 55 1 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
25 60 1 0 0 0 0
25 61 1 0 0 0 0
26 32 1 0 0 0 0
26 34 1 0 0 0 0
26 62 1 0 0 0 0
27 28 1 0 0 0 0
27 29 1 0 0 0 0
27 63 1 0 0 0 0
28 30 1 0 0 0 0
28 64 1 0 0 0 0
29 31 1 0 0 0 0
29 65 1 0 0 0 0
30 66 1 0 0 0 0
31 35 1 0 0 0 0
31 67 1 0 0 0 0
32 33 1 0 0 0 0
32 37 2 0 0 0 0
33 68 1 0 0 0 0
34 36 2 0 0 0 0
34 38 1 0 0 0 0
35 69 1 0 0 0 0
35 70 1 0 0 0 0
36 71 1 0 0 0 0
37 39 1 0 0 0 0
37 72 1 0 0 0 0
39 76 1 0 0 0 0
39 77 1 0 0 0 0
39 78 1 0 0 0 0
40 80 1 0 0 0 0
40 81 1 0 0 0 0
40 82 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (4S,5E,6S)-5-ethylidene-4-[2-[[(1R,2S,3S,5S)-3-hydroxy-2-[(2R)-1-hydroxypropan-2-yl]-5-methylcyclopentyl]methoxy]-2-oxoethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate
4.2 InChl
InChI=1S/C27H42O13/c1-5-14-15(7-20(31)37-10-16-12(2)6-18(30)21(16)13(3)8-28)17(25(35)36-4)11-38-26(14)40-27-24(34)23(33)22(32)19(9-29)39-27/h5,11-13,15-16,18-19,21-24,26-30,32-34H,6-10H2,1-4H3/b14-5+/t12-,13-,15-,16+,18-,19+,21-,22+,23-,24+,26-,27-/m0/s1
4.3 InChlKey
HMVRPFGHXCDNLO-CFIFTEHKSA-N
4.4 Canonical SMILES
CC=C1C(C(=COC1OC2C(C(C(C(O2)CO)O)O)O)C(=O)OC)CC(=O)OCC3C(CC(C3C(C)CO)O)C
4.5 lsomeric SMILES
C/C=C/1\[C@@H](C(=CO[C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)OC)CC(=O)OC[C@@H]3[C@H](C[C@@H]([C@H]3[C@@H](C)CO)O)C
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 |
| 迎春花 |
Winter Jasmine |
Jasminum nudiflorum |
7. 相关靶点
8. 相关疾病
