CAS号:64849-39-4-甜茶苷 - Rubusoside-科华智慧

1. 主信息

英文名:	Rubusoside
中文名:	甜茶苷
CAS编号:	64849-39-4
化学分子式：	C₃₂H₅₀O₁₃
化学分子量：	642.7 g/mol
SMILES：	CC12CCCC(C1CCC34C2CCC(C3)(C(=C)C4)OC5C(C(C(C(O5)CO)O)O)O)(C)C(=O)OC6C(C(C(C(O6)CO)O)O)O
来源：	甜叶菊
结构类型：	二萜类
其它名称或标识：	rubusoside

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%	200	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 95100 0 1 0 0 0 0 0999 V2000 4.7956 0.0555 0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9825 -1.1779 -0.2189 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8645 -0.3757 -0.6743 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5380 1.6983 -1.0785 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2424 1.8405 2.1502 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9455 1.0496 0.4746 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1334 4.6545 1.2842 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7127 5.1598 -0.2127 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5896 -0.7910 -1.2489 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4341 2.0717 -2.8078 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0313 1.3443 0.1804 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4222 3.7424 0.3071 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2719 3.1852 0.9154 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2732 -2.4325 -0.8892 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7563 -2.9652 0.4958 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2522 -2.6076 0.8680 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6645 -2.8998 -0.3698 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7484 -0.9753 -0.7968 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2456 -2.6563 -2.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0021 -1.1137 0.0641 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7724 -2.7067 1.6454 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6157 -3.1318 -1.2765 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1570 -2.1894 -1.6395 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1990 -2.7046 -0.1095 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1957 -3.5333 2.0535 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6030 -1.4237 1.5105 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6694 -2.3023 -0.5846 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1076 -1.1445 1.3498 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5928 -3.0860 1.3376 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6216 -4.0798 1.9554 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0082 -3.5841 -1.0886 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6316 -1.2798 -0.3722 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9785 -2.5773 -0.5988 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0150 1.2363 0.1831 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9050 2.2920 0.8388 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1904 3.6402 0.9345 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5281 0.1225 -0.4385 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7258 2.8679 -0.9625 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5547 4.0256 -0.4013 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0399 0.0404 -0.2272 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1774 3.1864 -2.3498 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6869 1.4239 -0.2959 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4325 2.3800 0.2902 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.9352 2.4301 0.5756 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6484 3.2911 1.2295 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7398 -4.0613 0.3769 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5343 -3.9755 -0.5726 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9954 -0.3055 -0.3906 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9937 -0.5949 -1.7991 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2034 -3.7267 -2.2456 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5631 -2.1511 -2.9238 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2943 -2.7305 2.6302 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4741 -3.5527 1.6592 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6408 -4.1792 -0.9583 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7800 -3.0892 -2.3603 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0801 -1.1068 -1.5432 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8175 -2.3948 -2.4886 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4698 -4.4010 2.1458 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0945 -2.9936 3.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0368 -0.6022 1.9582 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5020 -1.5084 2.1359 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2730 -0.4094 0.5654 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8059 -0.9194 2.1608 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8827 -0.9414 1.7650 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6458 -2.1992 1.9814 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6025 -3.5157 1.3654 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9674 -4.3649 2.9560 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6182 -5.0020 1.3608 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8740 -3.2640 -2.1276 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0856 -3.5541 -0.8873 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7018 -4.6340 -1.0193 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6935 -1.9366 -0.0948 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3583 -3.4537 -1.1127 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1613 1.0669 0.8480 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8471 2.3951 0.2876 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4416 3.6308 1.7353 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2988 0.4164 -1.4721 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8742 2.6378 -0.3074 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3382 4.3146 -1.1125 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2673 -0.4432 0.7303 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4181 1.7379 2.6559 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5218 4.0622 -2.3313 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9920 3.3586 -3.0611 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7507 1.7755 -1.3323 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8231 4.6756 0.5989 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2162 2.6897 -0.7415 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1305 2.2190 1.6342 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0054 4.9093 0.4060 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3967 -0.3797 -2.1087 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9537 4.3363 1.1231 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7772 2.9803 2.2717 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0986 2.2942 -3.6929 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0090 1.0170 1.0958 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2413 3.9447 -0.6267 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7918 3.7686 1.5275 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 34 1 0 0 0 0 2 32 1 0 0 0 0 2 37 1 0 0 0 0 3 32 2 0 0 0 0 4 34 1 0 0 0 0 4 38 1 0 0 0 0 5 35 1 0 0 0 0 5 81 1 0 0 0 0 6 37 1 0 0 0 0 6 43 1 0 0 0 0 7 36 1 0 0 0 0 7 85 1 0 0 0 0 8 39 1 0 0 0 0 8 88 1 0 0 0 0 9 40 1 0 0 0 0 9 89 1 0 0 0 0 10 41 1 0 0 0 0 10 92 1 0 0 0 0 11 42 1 0 0 0 0 11 93 1 0 0 0 0 12 44 1 0 0 0 0 12 94 1 0 0 0 0 13 45 1 0 0 0 0 13 95 1 0 0 0 0 14 15 1 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 14 22 1 0 0 0 0 15 16 1 0 0 0 0 15 21 1 0 0 0 0 15 46 1 0 0 0 0 16 17 1 0 0 0 0 16 25 1 0 0 0 0 16 28 1 0 0 0 0 17 23 1 0 0 0 0 17 24 1 0 0 0 0 17 47 1 0 0 0 0 18 20 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 23 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 26 1 0 0 0 0 20 27 1 0 0 0 0 21 26 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 22 27 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 29 1 0 0 0 0 24 31 1 0 0 0 0 24 32 1 0 0 0 0 25 30 1 0 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 27 33 2 0 0 0 0 28 62 1 0 0 0 0 28 63 1 0 0 0 0 28 64 1 0 0 0 0 29 30 1 0 0 0 0 29 65 1 0 0 0 0 29 66 1 0 0 0 0 30 67 1 0 0 0 0 30 68 1 0 0 0 0 31 69 1 0 0 0 0 31 70 1 0 0 0 0 31 71 1 0 0 0 0 33 72 1 0 0 0 0 33 73 1 0 0 0 0 34 35 1 0 0 0 0 34 74 1 0 0 0 0 35 36 1 0 0 0 0 35 75 1 0 0 0 0 36 39 1 0 0 0 0 36 76 1 0 0 0 0 37 40 1 0 0 0 0 37 77 1 0 0 0 0 38 39 1 0 0 0 0 38 41 1 0 0 0 0 38 78 1 0 0 0 0 39 79 1 0 0 0 0 40 42 1 0 0 0 0 40 80 1 0 0 0 0 41 82 1 0 0 0 0 41 83 1 0 0 0 0 42 44 1 0 0 0 0 42 84 1 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 43 86 1 0 0 0 0 44 87 1 0 0 0 0 45 90 1 0 0 0 0 45 91 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,4S,5R,9S,10R,13S)-5,9-dimethyl-14-methylidene-13-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate

4.2 InChl

InChI=1S/C32H50O13/c1-15-11-31-9-5-18-29(2,7-4-8-30(18,3)28(41)44-26-24(39)22(37)20(35)16(12-33)42-26)19(31)6-10-32(15,14-31)45-27-25(40)23(38)21(36)17(13-34)43-27/h16-27,33-40H,1,4-14H2,2-3H3/t16-,17-,18+,19+,20-,21-,22+,23+,24-,25-,26+,27+,29-,30-,31-,32+/m1/s1

4.3 InChlKey

YWPVROCHNBYFTP-OSHKXICASA-N

4.4 Canonical SMILES

CC12CCCC(C1CCC34C2CCC(C3)(C(=C)C4)OC5C(C(C(C(O5)CO)O)O)O)(C)C(=O)OC6C(C(C(C(O6)CO)O)O)O

4.5 lsomeric SMILES

C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)(C)C(=O)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 0.0294225 0.963232 0 0
M  V30 2 C 0.324178 0.00765886 0 0
M  V30 3 C -0.377861 0.167895 0 0
M  V30 4 C -0.867649 -0.359971 0 0
M  V30 5 C -0.655397 -1.04807 0 0
M  V30 6 C 0.0466412 -1.20831 0 0
M  V30 7 C 0.536429 -0.680442 0 0
M  V30 8 C 1.23847 -0.840678 0 0
M  V30 9 C 1.72825 -0.312813 0 0
M  V30 10 C 1.516 0.375289 0 0
M  V30 11 C 0.813965 0.535524 0 0
M  V30 12 C 0.501529 1.18431 0 0
M  V30 13 C 0.813965 1.83309 0 0
M  V30 14 C 1.516 1.99332 0 0
M  V30 15 C 0.928219 1.18431 0 0
M  V30 16 C 2.46706 1.68431 0 0
M  V30 17 C 3.27608 2.27209 0 0
M  V30 18 C 2.46706 0.684306 0 0
M  V30 19 O -0.798152 -1.38244 0 0
M  V30 20 C -0.798152 -0.460813 0 0
M  V30 21 C -1.5963 -8.52675e-16 0 0
M  V30 22 C -1.5963 0.921626 0 0
M  V30 23 C -0.798152 1.38244 0 0
M  V30 24 C -4.26338e-16 0.921626 0 0
M  V30 25 O 0 0 0 0
M  V30 26 C 0.798152 1.38244 0 0
M  V30 27 O 1.5963 0.921626 0 0
M  V30 28 O -0.798152 2.30407 0 0
M  V30 29 O -2.39445 1.38244 0 0
M  V30 30 O -2.39445 -0.460813 0 0
M  V30 31 C 0.779693 -1.88848 0 0
M  V30 32 C -0.17588 -2.18324 0 0
M  V30 33 O 0.557172 -2.86341 0 0
M  V30 34 O -1.13145 -2.47799 0 0
M  V30 35 C -1.35397 -3.45292 0 0
M  V30 36 C -2.30955 -3.74767 0 0
M  V30 37 C -2.53207 -4.7226 0 0
M  V30 38 C -1.79902 -5.40277 0 0
M  V30 39 C -0.843443 -5.10802 0 0
M  V30 40 O -0.620922 -4.13309 0 0
M  V30 41 C -0.110391 -5.78819 0 0
M  V30 42 O -0.332912 -6.76312 0 0
M  V30 43 O -2.02154 -6.3777 0 0
M  V30 44 O -3.48764 -5.01736 0 0
M  V30 45 O -3.0426 -3.0675 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 11
M  V30 4 1 2 3
M  V30 5 1 3 4
M  V30 6 1 4 5
M  V30 7 1 5 6
M  V30 8 1 6 7
M  V30 9 1 6 31
M  V30 10 1 6 32
M  V30 11 1 7 8
M  V30 12 1 8 9
M  V30 13 1 9 10
M  V30 14 1 10 15
M  V30 15 1 10 18
M  V30 16 1 10 11
M  V30 17 1 11 12
M  V30 18 1 12 13
M  V30 19 1 13 14
M  V30 20 1 14 15
M  V30 21 1 14 16
M  V30 22 1 14 19
M  V30 23 2 16 17
M  V30 24 1 16 18
M  V30 25 1 19 20
M  V30 26 1 20 25
M  V30 27 1 20 21
M  V30 28 1 21 22
M  V30 29 1 21 30
M  V30 30 1 22 23
M  V30 31 1 22 29
M  V30 32 1 23 24
M  V30 33 1 23 28
M  V30 34 1 24 25
M  V30 35 1 24 26
M  V30 36 1 26 27
M  V30 37 2 32 33
M  V30 38 1 32 34
M  V30 39 1 34 35
M  V30 40 1 35 40
M  V30 41 1 35 36
M  V30 42 1 36 37
M  V30 43 1 36 45
M  V30 44 1 37 38
M  V30 45 1 37 44
M  V30 46 1 38 39
M  V30 47 1 38 43
M  V30 48 1 39 40
M  V30 49 1 39 41
M  V30 50 1 41 42
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