CAS号:35286-59-0-地榆皂苷II - ziyuglycoside II-科华智慧

1. 主信息

英文名:	ziyuglycoside II
中文名:	地榆皂苷II
CAS编号:	35286-59-0
化学分子式：	C₃₅H₅₆O₈
化学分子量：	604.8 g/mol
SMILES：	CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(CO6)O)O)O)C)C)C2C1(C)O)C)C(=O)O
来源：	地榆枸骨
结构类型：	三萜类
其它名称或标识：	ziyuglycoside II

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≥95%	600	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 99104 0 1 0 0 0 0 0999 V2000 -5.3001 -0.1513 -0.2631 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2761 1.9237 -1.6976 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7386 -2.5162 0.6265 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4730 -1.3656 2.1333 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1525 1.9722 0.3478 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7733 1.7791 -2.0970 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0168 -1.0363 0.2155 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.3189 0.8201 1.8004 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3684 -1.3001 -0.1258 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4478 -0.1575 0.4510 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0840 -0.5160 0.7275 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7632 -0.6215 -0.6704 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6478 -1.1871 -0.5785 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6220 -2.0479 -1.2666 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3698 0.3204 0.3897 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8228 -2.4370 -0.9457 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2079 -1.3740 -0.6475 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8705 0.6849 0.3761 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1531 0.5685 1.6136 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8661 0.8130 0.9616 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7811 -1.7361 -1.0503 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7889 -0.4797 -0.1127 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2024 -1.2426 -1.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6936 -2.3537 0.9766 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8825 -0.0037 -0.3443 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6161 0.8018 1.4000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2773 -1.3923 1.9910 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3859 0.6612 0.9356 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2771 2.0599 -0.2756 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5099 0.2297 -1.9473 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2107 0.0163 -0.4836 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7257 2.4333 0.1986 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6235 -1.7742 -2.0917 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7480 -2.4888 0.2707 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6418 1.2014 0.3726 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9616 -1.4771 1.0188 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3086 3.2027 0.0719 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4223 3.4640 -0.7025 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9690 1.0242 -0.7095 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.3042 0.6462 -1.3685 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.3605 0.2335 -0.3376 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.0487 1.5321 1.3649 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4328 1.2703 0.7850 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3843 0.5921 -0.3491 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4383 -0.4620 -1.3834 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1743 -2.9495 -1.5581 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5678 -1.4261 -2.1641 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2272 -2.9181 -1.8415 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8496 -3.1971 -0.1609 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1139 0.8489 1.4392 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0592 0.0186 2.5532 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6822 1.5453 1.7721 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5882 1.5436 0.1903 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5812 1.2571 1.9232 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4310 -2.2722 -1.9413 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8586 -2.4891 -0.2625 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8248 -2.1060 -1.5817 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2044 -0.6083 -2.2064 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3830 -1.9714 1.7347 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1423 -3.2574 0.5506 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8104 -2.7088 1.5009 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6159 0.6572 -1.1819 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0826 1.4276 2.1583 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5521 -1.1703 2.7754 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2472 -1.2341 2.4676 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2187 -2.4620 1.7854 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7526 0.1192 1.8137 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8171 1.6636 1.0314 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1798 -0.3820 -2.7918 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4120 0.7242 -2.3034 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7738 1.0226 -1.7916 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9661 -0.7725 -0.3881 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2501 0.3197 -1.5377 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6471 2.8932 1.1942 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7126 -1.7542 -2.2152 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3005 -2.7888 -2.3451 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1980 -1.0884 -2.8327 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7958 -2.7166 0.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7257 -2.2184 1.3264 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1884 -3.4210 0.1453 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6302 0.8973 1.4276 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6855 1.4548 0.1506 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3095 3.0156 -0.3362 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2325 3.3547 1.1529 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6282 4.1488 -0.3779 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6393 3.0519 -1.6935 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3749 3.7761 -0.2598 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8163 4.3653 -0.8292 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3480 2.8066 -2.0971 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3803 1.5428 -1.4764 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8624 -3.1724 1.3449 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1341 -0.1706 -2.0802 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3500 0.1311 -0.7979 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1061 2.3184 2.1256 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6427 0.6490 1.8729 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8356 2.2044 0.3746 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6039 1.5231 -2.5329 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9805 -1.6745 -0.5172 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3401 1.5009 2.4944 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 1 39 1 0 0 0 0 2 29 1 0 0 0 0 2 89 1 0 0 0 0 3 36 1 0 0 0 0 3 91 1 0 0 0 0 4 36 2 0 0 0 0 5 39 1 0 0 0 0 5 42 1 0 0 0 0 6 40 1 0 0 0 0 6 97 1 0 0 0 0 7 41 1 0 0 0 0 7 98 1 0 0 0 0 8 43 1 0 0 0 0 8 99 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 9 24 1 0 0 0 0 10 11 1 0 0 0 0 10 19 1 0 0 0 0 10 44 1 0 0 0 0 11 13 1 0 0 0 0 11 20 1 0 0 0 0 11 27 1 0 0 0 0 12 15 1 0 0 0 0 12 21 1 0 0 0 0 12 30 1 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 13 45 1 0 0 0 0 14 16 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 18 1 0 0 0 0 15 26 2 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 25 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 18 22 1 0 0 0 0 18 29 1 0 0 0 0 18 50 1 0 0 0 0 19 26 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 28 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 21 23 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 22 23 1 0 0 0 0 22 31 1 0 0 0 0 22 36 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 24 61 1 0 0 0 0 25 28 1 0 0 0 0 25 62 1 0 0 0 0 26 63 1 0 0 0 0 27 64 1 0 0 0 0 27 65 1 0 0 0 0 27 66 1 0 0 0 0 28 67 1 0 0 0 0 28 68 1 0 0 0 0 29 32 1 0 0 0 0 29 37 1 0 0 0 0 30 69 1 0 0 0 0 30 70 1 0 0 0 0 30 71 1 0 0 0 0 31 35 1 0 0 0 0 31 72 1 0 0 0 0 31 73 1 0 0 0 0 32 35 1 0 0 0 0 32 38 1 0 0 0 0 32 74 1 0 0 0 0 33 75 1 0 0 0 0 33 76 1 0 0 0 0 33 77 1 0 0 0 0 34 78 1 0 0 0 0 34 79 1 0 0 0 0 34 80 1 0 0 0 0 35 81 1 0 0 0 0 35 82 1 0 0 0 0 37 83 1 0 0 0 0 37 84 1 0 0 0 0 37 85 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 40 1 0 0 0 0 39 90 1 0 0 0 0 40 41 1 0 0 0 0 40 92 1 0 0 0 0 41 43 1 0 0 0 0 41 93 1 0 0 0 0 42 43 1 0 0 0 0 42 94 1 0 0 0 0 42 95 1 0 0 0 0 43 96 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

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

4.2 InChl

InChI=1S/C35H56O8/c1-19-10-15-35(29(39)40)17-16-32(5)20(27(35)34(19,7)41)8-9-23-31(4)13-12-24(30(2,3)22(31)11-14-33(23,32)6)43-28-26(38)25(37)21(36)18-42-28/h8,19,21-28,36-38,41H,9-18H2,1-7H3,(H,39,40)/t19-,21+,22+,23-,24+,25+,26-,27-,28+,31+,32-,33-,34-,35+/m1/s1

4.3 InChlKey

MFIXLWYJTVEVGO-YHGWSDCJSA-N

4.4 Canonical SMILES

CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(CO6)O)O)O)C)C)C2C1(C)O)C)C(=O)O

4.5 lsomeric SMILES

C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 43 48 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -0.848351 -1.46939 0 0
M  V30 2 C -0.848351 -0.489796 0 0
M  V30 3 C -1.6967 1.7401e-15 0 0
M  V30 4 C -1.6967 0.979592 0 0
M  V30 5 C -0.848351 1.46939 0 0
M  V30 6 C -0.848351 2.44898 0 0
M  V30 7 C 3.65087e-15 2.93878 0 0
M  V30 8 C 0.848351 2.44898 0 0
M  V30 9 C 0.848351 1.46939 0 0
M  V30 10 C 1.6967 0.979592 0 0
M  V30 11 C 2.54505 1.46939 0 0
M  V30 12 C 2.54505 2.44898 0 0
M  V30 13 C 1.6967 2.93878 0 0
M  V30 14 C 1.6967 3.91837 0 0
M  V30 15 C 2.54505 4.40816 0 0
M  V30 16 C 3.39341 3.91837 0 0
M  V30 17 C 3.39341 2.93878 0 0
M  V30 18 C 4.24176 2.44898 0 0
M  V30 19 C 5.09011 2.93878 0 0
M  V30 20 C 5.09011 3.91837 0 0
M  V30 21 C 4.24176 4.40816 0 0
M  V30 22 C 4.73155 5.25651 0 0
M  V30 23 C 3.75196 5.25651 0 0
M  V30 24 O 5.93846 4.40816 0 0
M  V30 25 C 6.78681 3.91837 0 0
M  V30 26 C 7.63516 4.40816 0 0
M  V30 27 C 8.48351 3.91837 0 0
M  V30 28 C 8.48351 2.93878 0 0
M  V30 29 C 7.63516 2.44898 0 0
M  V30 30 O 6.78681 2.93878 0 0
M  V30 31 O 9.33187 2.44898 0 0
M  V30 32 O 9.33187 4.40816 0 0
M  V30 33 O 7.63516 5.38776 0 0
M  V30 34 C 3.39341 1.95918 0 0
M  V30 35 C 5.59287e-15 3.91837 0 0
M  V30 36 C 1.50697e-15 0.979592 0 0
M  V30 37 C 0 0 0 0
M  V30 38 C 0.489796 -0.848351 0 0
M  V30 39 O 0.979592 -2.01896e-16 0 0
M  V30 40 C 0.848351 3.42857 0 0
M  V30 41 C -1.6967 1.95918 0 0
M  V30 42 O -1.6967 2.93878 0 0
M  V30 43 O -2.54505 1.46939 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 37
M  V30 3 1 2 3
M  V30 4 1 3 4
M  V30 5 1 4 5
M  V30 6 1 5 36
M  V30 7 1 5 6
M  V30 8 1 5 41
M  V30 9 1 6 7
M  V30 10 1 7 8
M  V30 11 1 8 13
M  V30 12 1 8 9
M  V30 13 1 8 40
M  V30 14 2 9 10
M  V30 15 1 9 36
M  V30 16 1 10 11
M  V30 17 1 11 12
M  V30 18 1 12 17
M  V30 19 1 12 13
M  V30 20 1 13 14
M  V30 21 1 13 35
M  V30 22 1 14 15
M  V30 23 1 15 16
M  V30 24 1 16 21
M  V30 25 1 16 17
M  V30 26 1 17 18
M  V30 27 1 17 34
M  V30 28 1 18 19
M  V30 29 1 19 20
M  V30 30 1 20 21
M  V30 31 1 20 24
M  V30 32 1 21 22
M  V30 33 1 21 23
M  V30 34 1 24 25
M  V30 35 1 25 30
M  V30 36 1 25 26
M  V30 37 1 26 27
M  V30 38 1 26 33
M  V30 39 1 27 28
M  V30 40 1 27 32
M  V30 41 1 28 29
M  V30 42 1 28 31
M  V30 43 1 29 30
M  V30 44 1 36 37
M  V30 45 1 37 38
M  V30 46 1 37 39
M  V30 47 2 41 42
M  V30 48 1 41 43
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
垂盆草	all - grass of Stringy stonecrop	Herba Sedi sarmentosi
大腹皮	Areca Catechu L.	-
地榆	Root of Garden Burnet	Radix Sanguisorbae

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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