CAS号:78285-90-2-旱莲苷A - Ecliptasaponin A-科华智慧

1. 主信息

英文名:	Ecliptasaponin A
中文名:	旱莲苷A
CAS编号:	78285-90-2
化学分子式：	C₃₆H₅₈O₉
化学分子量：	634.8 g/mol
SMILES：	CC1(CCC2(C(C1)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)C)OC6C(C(C(C(O6)CO)O)O)O)C)C(=O)O)C
来源：	鳢肠
结构类型：	三萜类
其它名称或标识：	ecliptasaponin A

2. 供应商与价格

供应商	包装规格	含量	价格(元)	购买	环境要求	货期	说明
科华智慧	20mg	HPLC≥98%	560	点击购买	2-8℃	现货	-

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3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 103108 0 1 0 0 0 0 0999 V2000 5.0352 1.0044 0.5867 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1665 -0.1494 -2.7639 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3735 2.0335 -0.2457 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1412 1.4498 1.5810 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6335 -1.2294 0.2765 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5409 1.7983 -0.4619 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6108 -0.2552 -0.0385 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6840 -2.8323 -0.9637 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6088 -3.7241 -0.2544 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6757 1.4501 -0.1762 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7368 0.5549 0.7240 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7161 1.1244 1.0604 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9400 0.5362 -0.6887 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3722 1.5547 -0.3035 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8676 2.0057 -1.3821 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4967 2.6000 -1.0239 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9087 1.8880 -0.2607 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5759 -0.2238 0.4833 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0121 -0.7466 0.3866 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5086 0.0046 1.9405 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5727 -0.0322 1.6620 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0165 1.4410 -1.3697 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0033 0.1156 -0.4520 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3579 0.7711 -1.6961 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2042 2.6745 0.6295 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6537 0.6940 0.4055 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9072 -0.4338 1.6349 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6837 2.2659 2.1074 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0670 0.2715 1.7487 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4671 -0.5272 -1.7237 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0842 -2.2310 -0.0261 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2671 -0.7076 -0.8467 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4745 -2.8498 0.2888 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4580 2.0142 -1.7100 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2420 3.2235 0.4344 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5981 -1.7872 0.1858 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4903 1.2551 0.4262 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4798 -3.4422 1.7110 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7408 -3.9983 -0.7035 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8690 0.1105 -0.1500 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3235 0.5060 0.1041 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2907 -0.4945 -0.5288 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4218 -2.1797 -0.4421 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9085 -1.9322 -0.1765 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9912 -3.5711 0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5132 -0.3337 0.1205 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3204 0.6555 -0.9409 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4523 2.7651 -1.9155 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6735 1.2124 -2.1109 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9581 2.9134 -1.9647 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3734 3.5118 -0.4340 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3830 -0.7451 1.4230 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5775 0.7406 2.7453 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9739 -0.8601 2.3497 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4491 -0.9372 1.0524 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2152 -0.2869 2.6671 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5995 1.8548 -2.2967 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2599 2.2940 -0.7308 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0134 1.5421 -2.1167 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9273 2.3902 1.3995 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4145 3.2333 1.1245 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6886 3.4077 -0.0243 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5336 -0.1674 -0.2691 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4023 -0.9650 2.4457 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1220 2.1496 2.8341 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5917 2.3075 2.7131 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5795 3.2556 1.6601 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2791 1.0291 2.5105 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5911 -0.6252 2.1042 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5409 -1.0273 -1.4321 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1822 -1.3351 -1.8721 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2971 -0.0791 -2.7089 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8594 -2.3588 -1.0859 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3070 -2.8062 0.4951 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1387 -1.2024 -1.8154 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1506 -0.0709 -0.9721 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2384 1.1174 -2.2998 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0344 2.8756 -2.2353 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5429 2.1644 -1.7204 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6312 4.0437 0.0442 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1084 3.1853 1.5155 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2893 3.5043 0.2687 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7631 -1.3029 1.1571 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5507 -2.2645 -0.0755 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1587 -1.0557 -2.4308 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7290 -4.2338 1.8144 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2615 -2.6788 2.4656 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4563 -3.8776 1.9519 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9502 -4.7555 -0.6511 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6929 -4.4964 -0.4882 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7842 -3.6331 -1.7353 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6308 0.2044 -1.2173 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7005 2.7760 0.3056 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5177 0.5943 1.1797 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3362 -0.3634 -1.6170 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1910 -2.0854 -1.5121 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1499 -2.1256 0.8759 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3714 1.7411 -1.4177 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1412 -3.7061 1.0876 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5336 -4.3570 -0.5218 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8328 0.6691 -0.2434 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4680 -2.6762 -1.8990 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1380 -3.0162 0.2181 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 1 40 1 0 0 0 0 2 24 1 0 0 0 0 2 85 1 0 0 0 0 3 37 1 0 0 0 0 3 93 1 0 0 0 0 4 37 2 0 0 0 0 5 40 1 0 0 0 0 5 43 1 0 0 0 0 6 41 1 0 0 0 0 6 98 1 0 0 0 0 7 42 1 0 0 0 0 7101 1 0 0 0 0 8 44 1 0 0 0 0 8102 1 0 0 0 0 9 45 1 0 0 0 0 9103 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 10 15 1 0 0 0 0 10 25 1 0 0 0 0 11 12 1 0 0 0 0 11 20 1 0 0 0 0 11 46 1 0 0 0 0 12 14 1 0 0 0 0 12 21 1 0 0 0 0 12 28 1 0 0 0 0 13 18 1 0 0 0 0 13 22 1 0 0 0 0 13 30 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 47 1 0 0 0 0 15 16 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 17 26 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 18 19 1 0 0 0 0 18 27 2 0 0 0 0 19 23 1 0 0 0 0 19 31 1 0 0 0 0 19 52 1 0 0 0 0 20 27 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 21 29 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 22 24 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 23 24 1 0 0 0 0 23 32 1 0 0 0 0 23 37 1 0 0 0 0 24 59 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 26 29 1 0 0 0 0 26 63 1 0 0 0 0 27 64 1 0 0 0 0 28 65 1 0 0 0 0 28 66 1 0 0 0 0 28 67 1 0 0 0 0 29 68 1 0 0 0 0 29 69 1 0 0 0 0 30 70 1 0 0 0 0 30 71 1 0 0 0 0 30 72 1 0 0 0 0 31 33 1 0 0 0 0 31 73 1 0 0 0 0 31 74 1 0 0 0 0 32 36 1 0 0 0 0 32 75 1 0 0 0 0 32 76 1 0 0 0 0 33 36 1 0 0 0 0 33 38 1 0 0 0 0 33 39 1 0 0 0 0 34 77 1 0 0 0 0 34 78 1 0 0 0 0 34 79 1 0 0 0 0 35 80 1 0 0 0 0 35 81 1 0 0 0 0 35 82 1 0 0 0 0 36 83 1 0 0 0 0 36 84 1 0 0 0 0 38 86 1 0 0 0 0 38 87 1 0 0 0 0 38 88 1 0 0 0 0 39 89 1 0 0 0 0 39 90 1 0 0 0 0 39 91 1 0 0 0 0 40 41 1 0 0 0 0 40 92 1 0 0 0 0 41 42 1 0 0 0 0 41 94 1 0 0 0 0 42 44 1 0 0 0 0 42 95 1 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 43 96 1 0 0 0 0 44 97 1 0 0 0 0 45 99 1 0 0 0 0 45100 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

4.2 InChl

InChI=1S/C36H58O9/c1-31(2)14-15-36(30(42)43)20(16-31)19-8-9-23-33(5)12-11-25(45-29-28(41)27(40)26(39)21(18-37)44-29)32(3,4)22(33)10-13-34(23,6)35(19,7)17-24(36)38/h8,20-29,37-41H,9-18H2,1-7H3,(H,42,43)/t20-,21+,22-,23+,24+,25-,26+,27-,28+,29-,33-,34+,35+,36+/m0/s1

4.3 InChlKey

WYDPEADEZMZKNM-ZBKPBKBGSA-N

4.4 Canonical SMILES

CC1(CCC2(C(C1)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)C)OC6C(C(C(C(O6)CO)O)O)O)C)C(=O)O)C

4.5 lsomeric SMILES

C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)O)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 45 50 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 9.40875 -2.43661 0 0
M  V30 2 C 9.15988 -3.36538 0 0
M  V30 3 C 9.15988 -4.32692 0 0
M  V30 4 C 8.32717 -4.80769 0 0
M  V30 5 C 7.49445 -4.32692 0 0
M  V30 6 C 7.49445 -3.36538 0 0
M  V30 7 C 8.32717 -2.88462 0 0
M  V30 8 C 6.66173 -2.88462 0 0
M  V30 9 C 6.66173 -1.92308 0 0
M  V30 10 C 5.82902 -1.44231 0 0
M  V30 11 C 4.9963 -1.92308 0 0
M  V30 12 C 4.16358 -1.44231 0 0
M  V30 13 C 4.16358 -0.480769 0 0
M  V30 14 C 3.33087 -9.6077e-16 0 0
M  V30 15 C 2.49815 -0.480769 0 0
M  V30 16 C 2.49815 -1.44231 0 0
M  V30 17 C 3.33087 -1.92308 0 0
M  V30 18 C 3.33087 -2.88462 0 0
M  V30 19 C 4.16358 -3.36538 0 0
M  V30 20 C 4.9963 -2.88462 0 0
M  V30 21 C 5.82902 -3.36538 0 0
M  V30 22 C 5.82902 -4.32692 0 0
M  V30 23 C 6.66173 -4.80769 0 0
M  V30 24 O 6.66173 -5.76923 0 0
M  V30 25 C 4.16358 -4.32692 0 0
M  V30 26 C 4.9963 -3.84615 0 0
M  V30 27 C 1.53661 -1.44231 0 0
M  V30 28 C 2.01738 -2.27502 0 0
M  V30 29 O 1.66543 5.33761e-17 0 0
M  V30 30 C 0.832717 -0.480769 0 0
M  V30 31 C 0.832717 -1.44231 0 0
M  V30 32 C -4.27009e-16 -1.92308 0 0
M  V30 33 C -0.832717 -1.44231 0 0
M  V30 34 C -0.832717 -0.480769 0 0
M  V30 35 O 0 -0 0 0
M  V30 36 C -1.66543 -8.54018e-16 0 0
M  V30 37 O -2.49815 -0.480769 0 0
M  V30 38 O -1.66543 -1.92308 0 0
M  V30 39 O 2.13504e-16 -2.88462 0 0
M  V30 40 O 1.66543 -1.92308 0 0
M  V30 41 C 4.9963 -0.961538 0 0
M  V30 42 C 7.49445 -6.25 0 0
M  V30 43 O 6.66173 -6.73077 0 0
M  V30 44 O 8.32717 -6.73077 0 0
M  V30 45 C 9.92272 -3.95073 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 7
M  V30 3 1 2 3
M  V30 4 1 2 45
M  V30 5 1 3 4
M  V30 6 1 4 5
M  V30 7 1 5 23
M  V30 8 1 5 6
M  V30 9 1 5 42
M  V30 10 1 6 7
M  V30 11 1 6 8
M  V30 12 1 8 21
M  V30 13 2 8 9
M  V30 14 1 9 10
M  V30 15 1 10 11
M  V30 16 1 11 20
M  V30 17 1 11 12
M  V30 18 1 12 17
M  V30 19 1 12 13
M  V30 20 1 12 41
M  V30 21 1 13 14
M  V30 22 1 14 15
M  V30 23 1 15 16
M  V30 24 1 15 29
M  V30 25 1 16 17
M  V30 26 1 16 27
M  V30 27 1 16 28
M  V30 28 1 17 18
M  V30 29 1 18 19
M  V30 30 1 19 20
M  V30 31 1 20 21
M  V30 32 1 20 26
M  V30 33 1 21 22
M  V30 34 1 21 25
M  V30 35 1 22 23
M  V30 36 1 23 24
M  V30 37 1 29 30
M  V30 38 1 30 35
M  V30 39 1 30 31
M  V30 40 1 31 32
M  V30 41 1 31 40
M  V30 42 1 32 33
M  V30 43 1 32 39
M  V30 44 1 33 34
M  V30 45 1 33 38
M  V30 46 1 34 35
M  V30 47 1 34 36
M  V30 48 1 36 37
M  V30 49 2 42 43
M  V30 50 1 42 44
M  V30 END BOND
M  V30 END CTAB
M  END

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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)

补充中

5.4 红外光谱(IR)

补充中

5.5 紫外/可见光谱(UV/Vis)

补充中

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6. 相关药材

中文名称

英文名称

拉丁文名称

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7. 相关靶点

基因靶点

靶点位置

参考文献

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8. 相关疾病

疾病名称

疾病类型