CAS号:564-13-6-积雪草苷B苷元 - Terminolic acid-科华智慧

1. 主信息

英文名:	Terminolic acid
中文名:	积雪草苷B苷元
CAS编号:	564-13-6
化学分子式：	C₃₀H₄₈O₆
化学分子量：	504.7 g/mol
SMILES：	CC1(CCC2(CCC3(C(=CCC4C3(CC(C5C4(CC(C(C5(C)CO)O)O)C)O)C)C2C1)C)C(=O)O)C
来源：	-
结构类型：	-
其它名称或标识：	terminolic acid

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%	1200	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 84 88 0 1 0 0 0 0 0999 V2000 -2.9215 2.6745 -0.4827 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7134 -1.3490 0.2508 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9395 -3.4036 -0.4868 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8301 0.8538 1.6920 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0626 2.7766 -0.8774 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9512 1.2950 -2.2061 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3212 0.9166 -0.0540 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5807 -0.4212 -0.7402 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0192 -0.4536 -0.3936 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1525 0.6083 0.6014 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3076 0.3910 0.4002 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2076 1.7161 0.9452 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7018 1.8025 0.6103 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8872 0.3091 0.4120 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9366 -0.3964 -0.2575 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1113 -1.8875 -0.6779 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1612 -1.2736 -1.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4627 -0.4870 -0.1596 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9657 1.9285 0.7432 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1992 0.8422 0.1717 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1383 1.7748 -1.3406 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2999 -1.1972 0.4115 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4230 1.7290 1.1596 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6340 -2.0194 -0.6913 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8710 0.0968 -2.1701 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3126 -1.2136 -1.1281 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0277 -0.0153 2.0234 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9251 -1.6200 0.7808 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6197 0.5855 0.7478 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4306 -1.9539 0.5951 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4262 0.9378 1.7287 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5885 1.0728 -0.7298 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2402 -0.6962 0.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3716 1.6339 -1.1098 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6038 -3.0283 -0.4956 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9754 -2.5291 1.9171 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9874 -1.0277 0.5419 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0309 -0.1431 1.3266 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8111 2.7332 1.0536 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1597 1.2552 1.9357 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1588 2.2759 1.4852 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7300 -2.3803 0.2277 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7090 -2.4784 -1.5111 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3084 -0.9486 -2.4145 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4605 -2.3268 -1.3365 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8009 -0.8076 -1.1568 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4853 2.5851 1.4789 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9807 2.4880 -0.1963 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1074 2.8144 -1.0973 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6566 1.3940 -1.9890 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0349 1.8283 -1.9521 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0536 -1.6405 1.3858 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8916 2.7158 1.2659 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4545 1.2902 2.1638 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0546 -1.7655 -1.6684 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0011 1.1758 -2.2281 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0869 -0.1667 -2.8814 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7744 -0.3400 -2.6011 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9057 -1.9032 -1.7258 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9900 -0.3362 2.4270 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6395 0.7040 2.7514 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3866 -0.9001 2.0453 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7516 -1.3176 1.8197 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3223 -2.5249 0.6297 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5716 0.4940 1.8409 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3089 1.4162 0.5586 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1814 1.9995 1.8084 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0490 0.4291 2.6222 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3668 2.1422 -0.7022 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3208 0.7014 -1.7167 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6805 0.9888 -0.6848 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2980 -0.6083 -0.9009 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2770 -0.7826 0.5402 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6275 3.2940 -0.2330 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9115 -2.3004 0.2876 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6105 -3.6595 0.3918 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6619 -3.2737 -0.6418 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2051 -2.6915 -1.4585 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0822 -3.9539 -0.2272 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0251 -2.8276 1.8178 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4062 -3.4132 2.2261 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9154 -1.7942 2.7273 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0834 -0.0662 1.8760 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1854 3.3032 -1.6958 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 74 1 0 0 0 0 2 22 1 0 0 0 0 2 75 1 0 0 0 0 3 24 1 0 0 0 0 3 76 1 0 0 0 0 4 31 1 0 0 0 0 4 83 1 0 0 0 0 5 34 1 0 0 0 0 5 84 1 0 0 0 0 6 34 2 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 7 21 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 16 1 0 0 0 0 8 25 1 0 0 0 0 9 17 1 0 0 0 0 9 37 1 0 0 0 0 10 15 1 0 0 0 0 10 19 1 0 0 0 0 10 27 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 38 1 0 0 0 0 12 13 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 14 22 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 18 1 0 0 0 0 15 26 2 0 0 0 0 16 24 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 26 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 20 1 0 0 0 0 18 28 1 0 0 0 0 18 46 1 0 0 0 0 19 23 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 23 1 0 0 0 0 20 29 1 0 0 0 0 20 34 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 24 1 0 0 0 0 22 52 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 24 55 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 26 59 1 0 0 0 0 27 60 1 0 0 0 0 27 61 1 0 0 0 0 27 62 1 0 0 0 0 28 30 1 0 0 0 0 28 63 1 0 0 0 0 28 64 1 0 0 0 0 29 33 1 0 0 0 0 29 65 1 0 0 0 0 29 66 1 0 0 0 0 30 33 1 0 0 0 0 30 35 1 0 0 0 0 30 36 1 0 0 0 0 31 67 1 0 0 0 0 31 68 1 0 0 0 0 32 69 1 0 0 0 0 32 70 1 0 0 0 0 32 71 1 0 0 0 0 33 72 1 0 0 0 0 33 73 1 0 0 0 0 35 77 1 0 0 0 0 35 78 1 0 0 0 0 35 79 1 0 0 0 0 36 80 1 0 0 0 0 36 81 1 0 0 0 0 36 82 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(4aS,6aR,6aS,6bR,8R,8aR,9R,10R,11R,12aR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

4.2 InChl

InChI=1S/C30H48O6/c1-25(2)9-11-30(24(35)36)12-10-28(5)17(18(30)13-25)7-8-21-26(3)14-20(33)23(34)27(4,16-31)22(26)19(32)15-29(21,28)6/h7,18-23,31-34H,8-16H2,1-6H3,(H,35,36)/t18-,19+,20+,21+,22+,23-,26+,27-,28+,29+,30-/m0/s1

4.3 InChlKey

IDQVFXZQPGAVAM-GGVBUJAJSA-N

4.4 Canonical SMILES

CC1(CCC2(CCC3(C(=CCC4C3(CC(C5C4(CC(C(C5(C)CO)O)O)C)O)C)C2C1)C)C(=O)O)C

4.5 lsomeric SMILES

C[C@@]12CC[C@]3(CCC(C[C@H]3C1=CC[C@H]4[C@]2(C[C@H]([C@@H]5[C@@]4(C[C@H]([C@@H]([C@@]5(C)CO)O)O)C)O)C)(C)C)C(=O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 40 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 1.09741 0.454562 0 0
M  V30 2 C 0.844903 -0.487805 0 0
M  V30 3 C 0.844903 -1.46341 0 0
M  V30 4 C 1.62472e-15 -1.95122 0 0
M  V30 5 C -0.844903 -1.46341 0 0
M  V30 6 C -1.68981 -1.95122 0 0
M  V30 7 C -2.53471 -1.46341 0 0
M  V30 8 C -2.53471 -0.487805 0 0
M  V30 9 C -1.68981 -9.20673e-16 0 0
M  V30 10 C -1.68981 0.97561 0 0
M  V30 11 C -2.53471 1.46341 0 0
M  V30 12 C -3.37961 0.97561 0 0
M  V30 13 C -3.37961 -1.29977e-15 0 0
M  V30 14 C -4.22451 -0.487805 0 0
M  V30 15 C -5.06942 -2.16629e-15 0 0
M  V30 16 C -5.06942 0.97561 0 0
M  V30 17 C -4.22451 1.46341 0 0
M  V30 18 C -4.22451 2.43902 0 0
M  V30 19 C -5.06942 2.92683 0 0
M  V30 20 C -5.91432 2.43902 0 0
M  V30 21 C -5.91432 1.46341 0 0
M  V30 22 C -6.88993 1.46341 0 0
M  V30 23 C -6.40212 0.618512 0 0
M  V30 24 O -7.37773 0.618512 0 0
M  V30 25 O -6.75922 2.92683 0 0
M  V30 26 O -5.06942 3.90244 0 0
M  V30 27 C -3.37961 1.95122 0 0
M  V30 28 O -5.91432 -0.487805 0 0
M  V30 29 C -3.37961 -1.95122 0 0
M  V30 30 C -0.844903 -0.487805 0 0
M  V30 31 C 0 -0 0 0
M  V30 32 C -3.37961 -0.97561 0 0
M  V30 33 C -0.844903 -2.43902 0 0
M  V30 34 O -1.68981 -2.92683 0 0
M  V30 35 O 6.49887e-16 -2.92683 0 0
M  V30 36 C 1.61891 -1.08172 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 31
M  V30 3 1 2 3
M  V30 4 1 2 36
M  V30 5 1 3 4
M  V30 6 1 4 5
M  V30 7 1 5 30
M  V30 8 1 5 6
M  V30 9 1 5 33
M  V30 10 1 6 7
M  V30 11 1 7 8
M  V30 12 1 8 13
M  V30 13 1 8 9
M  V30 14 1 8 32
M  V30 15 2 9 10
M  V30 16 1 9 30
M  V30 17 1 10 11
M  V30 18 1 11 12
M  V30 19 1 12 17
M  V30 20 1 12 13
M  V30 21 1 13 14
M  V30 22 1 13 29
M  V30 23 1 14 15
M  V30 24 1 15 16
M  V30 25 1 15 28
M  V30 26 1 16 21
M  V30 27 1 16 17
M  V30 28 1 17 18
M  V30 29 1 17 27
M  V30 30 1 18 19
M  V30 31 1 19 20
M  V30 32 1 19 26
M  V30 33 1 20 21
M  V30 34 1 20 25
M  V30 35 1 21 22
M  V30 36 1 21 23
M  V30 37 1 23 24
M  V30 38 1 30 31
M  V30 39 2 33 34
M  V30 40 1 33 35
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
积雪草	Asiatic Pennywort Herb	herba centellae

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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