CAS号:41093-60-1-甜菊双糖苷 - Steviolbioside-科华智慧

1. 主信息

英文名:	Steviolbioside
中文名:	甜菊双糖苷
CAS编号:	41093-60-1
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)OC6C(C(C(C(O6)CO)O)O)O)(C)C(=O)O
来源：	-
结构类型：	二萜类
其它名称或标识：	steviolbioside steviolbioside, potassium salt steviolbioside, sodium salt

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%	640	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 -1.0209 -0.3118 1.3134 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9874 1.8164 -1.8053 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9964 1.9150 -0.6999 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3905 1.9289 1.4747 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8302 0.3687 -0.7533 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7599 3.1553 -0.5277 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5127 4.9535 -0.2589 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5402 -0.8512 0.2624 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7169 3.5777 2.1039 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5597 0.9504 -2.9162 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6160 -1.1298 -3.2704 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9606 -1.6604 -0.7670 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5440 -1.6101 2.7063 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4908 -1.2911 1.5441 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7693 -2.0379 0.1899 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7688 -1.3177 -0.8158 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0309 -0.8325 -0.0226 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4027 -0.2185 1.3891 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1600 -1.0726 1.1478 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7795 -0.7486 2.1684 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4639 -2.5582 -0.4779 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7866 -2.2470 2.5598 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6467 0.0340 1.1922 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1622 -0.2058 -0.9107 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2248 -2.3651 -1.8920 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2204 -1.6874 -0.2542 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3225 -2.1286 2.2144 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0889 -0.1513 -1.5712 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2503 -0.8851 -2.2984 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7036 -2.3040 -2.2804 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5254 -0.3581 -0.1998 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9569 1.2791 -1.1076 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6530 -2.8278 2.8051 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9502 0.9340 0.6206 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3689 1.3219 0.2038 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4043 2.7196 -0.4143 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2687 3.1983 0.8308 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6545 3.7286 0.4557 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4527 4.1354 1.7943 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2434 0.1887 -0.6665 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7580 -0.1739 -2.0595 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.2441 -0.5318 -2.0275 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9444 -1.0655 0.4149 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.5487 -1.5315 -0.9118 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.1345 -2.1025 1.5172 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3142 -2.9488 0.4884 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4672 -1.7494 0.4067 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6172 0.4962 0.5991 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3122 0.3630 2.3180 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3703 -1.5863 2.5633 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5481 -0.1107 3.0311 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5943 -2.7402 -1.5498 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2512 -3.5498 -0.0539 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1484 -3.2769 2.4743 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9409 -1.9042 3.5905 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0665 0.9206 0.9375 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5416 0.3731 1.7246 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0301 -3.3892 -1.5489 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6209 -2.2492 -2.8017 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1966 -0.9202 -1.0332 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6798 -2.2896 -0.4368 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8456 0.6962 -0.9341 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7120 0.2354 -2.3815 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1628 -0.4734 -2.0553 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7076 -0.3087 -3.0578 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2889 -0.9116 -2.6527 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8363 -2.7663 -3.2656 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2900 -2.9104 -1.5786 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3609 -0.0108 -0.8191 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5645 0.2172 0.7316 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7260 -1.4071 0.0457 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6918 -2.6909 2.5255 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4284 -3.5548 3.5781 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3507 0.8638 -0.2933 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0070 1.2878 1.0992 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8719 2.7804 -1.9449 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0020 2.7027 -1.4341 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3628 3.0786 -0.0602 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2382 3.9430 1.3594 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1052 4.2364 2.7312 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6038 5.1257 1.3542 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7438 1.1008 -0.3290 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1331 3.2196 0.3680 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9847 4.7767 -1.0562 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1731 -1.0000 -2.4811 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8616 0.3683 -1.9252 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1562 4.1869 2.7214 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4066 -0.1272 0.7509 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1564 -2.5189 -1.1846 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0620 1.6994 -2.5521 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1942 -2.2987 1.7063 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6324 -3.0413 1.2601 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0707 -1.9246 -3.3989 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3169 -0.7924 -0.5117 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6711 -2.2878 3.3920 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 34 1 0 0 0 0 2 32 1 0 0 0 0 2 76 1 0 0 0 0 3 32 2 0 0 0 0 4 34 1 0 0 0 0 4 37 1 0 0 0 0 5 35 1 0 0 0 0 5 40 1 0 0 0 0 6 36 1 0 0 0 0 6 83 1 0 0 0 0 7 38 1 0 0 0 0 7 84 1 0 0 0 0 8 40 1 0 0 0 0 8 43 1 0 0 0 0 9 39 1 0 0 0 0 9 87 1 0 0 0 0 10 41 1 0 0 0 0 10 90 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 20 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 19 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 26 1 0 0 0 0 19 27 1 0 0 0 0 20 23 1 0 0 0 0 20 50 1 0 0 0 0 20 51 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 38 1 0 0 0 0 36 77 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 37 78 1 0 0 0 0 38 79 1 0 0 0 0 39 80 1 0 0 0 0 39 81 1 0 0 0 0 40 41 1 0 0 0 0 40 82 1 0 0 0 0 41 42 1 0 0 0 0 41 85 1 0 0 0 0 42 44 1 0 0 0 0 42 86 1 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 43 88 1 0 0 0 0 44 89 1 0 0 0 0 45 91 1 0 0 0 0 45 92 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(1R,4S,5R,9S,10R,13S)-13-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid

4.2 InChl

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

4.3 InChlKey

OMHUCGDTACNQEX-OSHKXICASA-N

4.4 Canonical SMILES

CC12CCCC(C1CCC34C2CCC(C3)(C(=C)C4)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)(C)C(=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@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)(C)C(=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 -1.09281 -2.00355 0 0
M  V30 2 C -0.79806 -2.95913 0 0
M  V30 3 C -1.5001 -2.79889 0 0
M  V30 4 C -1.98989 -3.32676 0 0
M  V30 5 C -1.77763 -4.01486 0 0
M  V30 6 C -1.0756 -4.17509 0 0
M  V30 7 C -0.585809 -3.64723 0 0
M  V30 8 C 0.11623 -3.80746 0 0
M  V30 9 C 0.606018 -3.2796 0 0
M  V30 10 C 0.393767 -2.5915 0 0
M  V30 11 C -0.308272 -2.43126 0 0
M  V30 12 C -0.620709 -1.78248 0 0
M  V30 13 C -0.308272 -1.1337 0 0
M  V30 14 C 0.393767 -0.973462 0 0
M  V30 15 C -0.194019 -1.78248 0 0
M  V30 16 C 1.34482 -1.28248 0 0
M  V30 17 C 2.15384 -0.694694 0 0
M  V30 18 C 1.34482 -2.28248 0 0
M  V30 19 O 0.649943 -0.00683193 0 0
M  V30 20 C -0.0590948 0.698338 0 0
M  V30 21 C 0.197082 1.66497 0 0
M  V30 22 C -0.511956 2.37014 0 0
M  V30 23 C -1.47717 2.10868 0 0
M  V30 24 C -1.73335 1.14205 0 0
M  V30 25 O -1.02431 0.436879 0 0
M  V30 26 C -2.69856 0.88059 0 0
M  V30 27 O -3.4076 1.58576 0 0
M  V30 28 O -2.18621 2.81385 0 0
M  V30 29 O -0.25578 3.33677 0 0
M  V30 30 O 1.5963 -7.10563e-16 0 0
M  V30 31 C 0.798152 -0.460813 0 0
M  V30 32 C 0.798152 -1.38244 0 0
M  V30 33 C 1.42113e-16 -1.84325 0 0
M  V30 34 C -0.798152 -1.38244 0 0
M  V30 35 C -0.798152 -0.460813 0 0
M  V30 36 O -0 -0 0 0
M  V30 37 C -1.5963 1.42113e-16 0 0
M  V30 38 O -1.5963 0.921626 0 0
M  V30 39 O -1.5963 -1.84325 0 0
M  V30 40 O 1.27901e-15 -2.76488 0 0
M  V30 41 O 1.5963 -1.84325 0 0
M  V30 42 C -0.342544 -4.85526 0 0
M  V30 43 C -1.29812 -5.15002 0 0
M  V30 44 O -0.565065 -5.83019 0 0
M  V30 45 O -2.25369 -5.44478 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 42
M  V30 10 1 6 43
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 1 30 31
M  V30 38 1 31 36
M  V30 39 1 31 32
M  V30 40 1 32 33
M  V30 41 1 32 41
M  V30 42 1 33 34
M  V30 43 1 33 40
M  V30 44 1 34 35
M  V30 45 1 34 39
M  V30 46 1 35 36
M  V30 47 1 35 37
M  V30 48 1 37 38
M  V30 49 2 43 44
M  V30 50 1 43 45
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