CAS号:2319668-87-4-藏柴胡苷 - Tibesaikosaponin V-科华智慧

1. 主信息

英文名:	Tibesaikosaponin V
中文名:	藏柴胡苷
CAS编号:	2319668-87-4
化学分子式：	C₄₂H₆₈O₁₅
化学分子量：	813.0 g/mol
SMILES：	CC1C(C(C(C(O1)OC2CCC3(C(C2(C)CO)CCC4(C3C(C=C5C4(C(C(=O)C6(C5CC(CC6)(C)C)CO)O)C)O)C)C)O)OC7C(C(C(C(O7)CO)O)O)O)O
来源：	-
结构类型：	三萜类
其它名称或标识：	-

2. 供应商与价格

供应商

包装规格

含量

价格(元)

环境要求

货期

说明

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3. 结构

3.1 二维结构

3.2 三维结构

补充中

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4. 国际命名与标识

4.1 IUPAC Name

(4aS,6R,6aS,6bR,8aR,9R,10S,12aS,13R,14bS)-10-[3,5-dihydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6,13-dihydroxy-4a,9-bis(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-3,4,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picen-5-one

4.2 InChl

InChI=1S/C42H68O15/c1-19-26(47)31(57-35-29(50)28(49)27(48)23(16-43)55-35)30(51)36(54-19)56-25-9-10-38(4)24(39(25,5)17-44)8-11-40(6)32(38)22(46)14-20-21-15-37(2,3)12-13-42(21,18-45)34(53)33(52)41(20,40)7/h14,19,21-33,35-36,43-52H,8-13,15-18H2,1-7H3/t19?,21-,22+,23?,24+,25-,26?,27?,28?,29?,30?,31?,32?,33-,35?,36?,38-,39-,40+,41-,42+/m0/s1

4.3 InChlKey

ONZYNENDGFEXPD-RREPNKOLSA-N

4.4 Canonical SMILES

CC1C(C(C(C(O1)OC2CCC3(C(C2(C)CO)CCC4(C3C(C=C5C4(C(C(=O)C6(C5CC(CC6)(C)C)CO)O)C)O)C)C)O)OC7C(C(C(C(O7)CO)O)O)O)O

4.5 lsomeric SMILES

CC1C(C(C(C(O1)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]4(C3[C@@H](C=C5[C@]4([C@H](C(=O)[C@@]6([C@H]5CC(CC6)(C)C)CO)O)C)O)C)C)O)OC7C(C(C(C(O7)CO)O)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 57 63 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -6.55725e-16 2.95312 0 0
M  V30 2 C -0.852494 2.46094 0 0
M  V30 3 C -0.852494 1.47656 0 0
M  V30 4 C -1.70499 0.984375 0 0
M  V30 5 C -2.55748 1.47656 0 0
M  V30 6 C -2.55748 2.46094 0 0
M  V30 7 O -1.70499 2.95312 0 0
M  V30 8 O -3.40998 2.95312 0 0
M  V30 9 C -4.26247 2.46094 0 0
M  V30 10 C -4.26247 1.47656 0 0
M  V30 11 C -5.11496 0.984375 0 0
M  V30 12 C -5.96746 1.47656 0 0
M  V30 13 C -5.96746 2.46094 0 0
M  V30 14 C -5.11496 2.95312 0 0
M  V30 15 C -4.62278 3.80562 0 0
M  V30 16 C -5.60715 3.80562 0 0
M  V30 17 O -6.59153 3.80562 0 0
M  V30 18 C -6.81995 2.95312 0 0
M  V30 19 C -7.67244 2.46094 0 0
M  V30 20 C -7.67244 1.47656 0 0
M  V30 21 C -6.81995 0.984375 0 0
M  V30 22 C -6.81995 -5.2458e-15 0 0
M  V30 23 C -7.67244 -0.492188 0 0
M  V30 24 C -8.52494 -9.61731e-15 0 0
M  V30 25 C -8.52494 0.984375 0 0
M  V30 26 C -9.37743 1.47656 0 0
M  V30 27 C -10.2299 0.984375 0 0
M  V30 28 O -11.0824 1.47656 0 0
M  V30 29 C -10.2299 -1.31145e-14 0 0
M  V30 30 C -9.37743 -0.492188 0 0
M  V30 31 C -9.37743 -1.47656 0 0
M  V30 32 C -10.2299 -1.96875 0 0
M  V30 33 C -11.0824 -1.47656 0 0
M  V30 34 C -11.0824 -0.492188 0 0
M  V30 35 C -10.7221 -2.82124 0 0
M  V30 36 C -9.73774 -2.82124 0 0
M  V30 37 C -11.0824 0.492187 0 0
M  V30 38 O -11.9349 -1.66117e-14 0 0
M  V30 39 O -9.37743 2.46094 0 0
M  V30 40 C -8.52494 2.95312 0 0
M  V30 41 O -5.96746 -0.492188 0 0
M  V30 42 C -8.52494 1.96875 0 0
M  V30 43 C -5.96746 0.492187 0 0
M  V30 44 O -3.40998 0.984375 0 0
M  V30 45 O -1.70499 -1.42074e-15 0 0
M  V30 46 C -0.852494 -0.492188 0 0
M  V30 47 C -0.852494 -1.47656 0 0
M  V30 48 C 1.09288e-16 -1.96875 0 0
M  V30 49 C 0.852494 -1.47656 0 0
M  V30 50 C 0.852494 -0.492188 0 0
M  V30 51 O 0 -0 0 0
M  V30 52 C 1.70499 -1.7486e-15 0 0
M  V30 53 O 2.55748 -0.492188 0 0
M  V30 54 O 1.70499 -1.96875 0 0
M  V30 55 O 4.3715e-16 -2.95313 0 0
M  V30 56 O -1.70499 -1.96875 0 0
M  V30 57 O -9.28944e-16 0.984375 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 3 4
M  V30 5 1 3 57
M  V30 6 1 4 5
M  V30 7 1 4 45
M  V30 8 1 5 6
M  V30 9 1 5 44
M  V30 10 1 6 7
M  V30 11 1 6 8
M  V30 12 1 8 9
M  V30 13 1 9 14
M  V30 14 1 9 10
M  V30 15 1 10 11
M  V30 16 1 11 12
M  V30 17 1 12 21
M  V30 18 1 12 13
M  V30 19 1 12 43
M  V30 20 1 13 14
M  V30 21 1 13 18
M  V30 22 1 14 15
M  V30 23 1 14 16
M  V30 24 1 16 17
M  V30 25 1 18 19
M  V30 26 1 19 20
M  V30 27 1 20 25
M  V30 28 1 20 21
M  V30 29 1 20 42
M  V30 30 1 21 22
M  V30 31 1 22 23
M  V30 32 1 22 41
M  V30 33 2 23 24
M  V30 34 1 24 30
M  V30 35 1 24 25
M  V30 36 1 25 26
M  V30 37 1 25 40
M  V30 38 1 26 27
M  V30 39 1 26 39
M  V30 40 2 27 28
M  V30 41 1 27 29
M  V30 42 1 29 34
M  V30 43 1 29 30
M  V30 44 1 29 37
M  V30 45 1 30 31
M  V30 46 1 31 32
M  V30 47 1 32 33
M  V30 48 1 32 35
M  V30 49 1 32 36
M  V30 50 1 33 34
M  V30 51 1 37 38
M  V30 52 1 45 46
M  V30 53 1 46 51
M  V30 54 1 46 47
M  V30 55 1 47 48
M  V30 56 1 47 56
M  V30 57 1 48 49
M  V30 58 1 48 55
M  V30 59 1 49 50
M  V30 60 1 49 54
M  V30 61 1 50 51
M  V30 62 1 50 52
M  V30 63 1 52 53
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)

补充中

5.2 ¹H核磁共振谱(¹H NMR)

补充中

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