CAS号:184103-78-4-苯甲酰芍药内酯苷 - CID 154831713-科华智慧

1. 主信息

英文名:	CID 154831713
中文名:	苯甲酰芍药内酯苷
CAS编号:	184103-78-4
化学分子式：	C₃₀H₃₂O₁₂
化学分子量：	584.6 g/mol
SMILES：	CC12CC(C3CC1(C3(C(=O)O2)COC(=O)C4=CC=CC=C4)OC5C(C(C(C(O5)COC(=O)C6=CC=CC=C6)O)O)O)O
来源：	白芍
结构类型：	N/A
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)	购买	环境要求	货期	说明
科华智慧	10mg	HPLC≥98%	1536	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 74 79 0 1 0 0 0 0 0999 V2000 0.3051 2.7071 -1.3543 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8558 -0.0058 0.2073 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2544 5.0275 0.7721 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4050 1.1640 0.1965 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2191 3.9343 -1.1623 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9029 -1.5367 0.1207 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3285 -1.8245 1.8040 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5782 -4.5836 1.3170 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3339 -4.9050 1.4901 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3626 1.0326 1.4008 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6441 -1.7374 -0.0726 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2327 -2.7860 -1.3673 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3792 1.2919 0.5985 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4436 2.4257 0.7141 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4925 2.9945 1.8469 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5443 1.9667 -0.4473 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0836 1.5157 2.1072 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7086 3.8016 1.3354 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4724 2.9827 0.2733 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4189 3.1422 -0.6821 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8539 2.0506 1.1538 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3631 0.9663 -1.2517 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2386 -1.1131 0.8624 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2648 -2.2412 0.9480 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6435 -3.5204 1.5070 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5827 -2.6312 0.7381 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6738 0.7267 0.4399 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6661 -3.8573 0.7925 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8441 -2.9055 -0.0746 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1333 -0.1927 -0.6317 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4091 -0.7534 -0.5702 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2886 -0.4966 -1.6992 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8401 -1.6179 -1.5764 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7196 -1.3612 -2.7054 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8203 -1.8101 -0.7598 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9953 -1.9219 -2.6440 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5627 -0.5267 -0.6803 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7956 -0.3933 -1.3189 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0277 0.5450 0.0342 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4934 0.8121 -1.2431 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7255 1.7504 0.1101 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9584 1.8839 -0.5286 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0029 3.4836 2.6833 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7494 0.9927 2.8041 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9454 1.3488 2.4399 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3788 4.0531 2.1650 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2669 2.4257 0.7862 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9509 3.6478 -0.4554 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4746 2.9518 1.2263 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8500 1.5610 2.1341 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7236 0.2663 -1.7991 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9527 1.4885 -2.0147 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0578 0.4149 -0.6196 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0783 -0.8481 1.8751 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0376 5.5235 0.4790 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7088 -2.4279 -0.0372 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4882 -3.4406 2.5893 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8912 -2.3251 1.7472 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4505 -4.2215 -0.2192 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9530 -1.6322 2.6801 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4099 -3.7381 0.3582 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5768 -3.1458 -1.1109 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7232 -4.6918 0.3616 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5356 -4.5882 2.3871 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0822 -0.5297 0.2531 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2877 -0.0834 -1.7860 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8334 -2.0547 -1.5288 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0620 -1.5985 -3.5366 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3308 -2.5952 -3.4273 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2297 -1.2163 -1.8804 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0798 0.4809 0.5593 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4535 0.9162 -1.7401 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3103 2.5843 0.6687 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5020 2.8223 -0.4690 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 20 1 0 0 0 0 2 13 1 0 0 0 0 2 23 1 0 0 0 0 3 18 1 0 0 0 0 3 55 1 0 0 0 0 4 21 1 0 0 0 0 4 27 1 0 0 0 0 5 20 2 0 0 0 0 6 23 1 0 0 0 0 6 26 1 0 0 0 0 7 24 1 0 0 0 0 7 60 1 0 0 0 0 8 25 1 0 0 0 0 8 63 1 0 0 0 0 9 28 1 0 0 0 0 9 64 1 0 0 0 0 10 27 2 0 0 0 0 11 29 1 0 0 0 0 11 35 1 0 0 0 0 12 35 2 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 14 20 1 0 0 0 0 14 21 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 43 1 0 0 0 0 16 19 1 0 0 0 0 16 22 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 19 1 0 0 0 0 18 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 24 1 0 0 0 0 23 54 1 0 0 0 0 24 25 1 0 0 0 0 24 56 1 0 0 0 0 25 28 1 0 0 0 0 25 57 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 26 58 1 0 0 0 0 27 30 1 0 0 0 0 28 59 1 0 0 0 0 29 61 1 0 0 0 0 29 62 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 31 33 1 0 0 0 0 31 65 1 0 0 0 0 32 34 2 0 0 0 0 32 66 1 0 0 0 0 33 36 2 0 0 0 0 33 67 1 0 0 0 0 34 36 1 0 0 0 0 34 68 1 0 0 0 0 35 37 1 0 0 0 0 36 69 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 38 40 1 0 0 0 0 38 70 1 0 0 0 0 39 41 2 0 0 0 0 39 71 1 0 0 0 0 40 42 2 0 0 0 0 40 72 1 0 0 0 0 41 42 1 0 0 0 0 41 73 1 0 0 0 0 42 74 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

[(2S,3R,4R,5S,6R)-6-[[(4S,6R)-9-(benzoyloxymethyl)-4-hydroxy-6-methyl-8-oxo-7-oxatricyclo[4.3.0.03,9]nonan-1-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl benzoate

4.2 InChl

InChI=1S/C30H32O12/c1-28-13-19(31)18-12-30(28,29(18,27(37)42-28)15-39-25(36)17-10-6-3-7-11-17)41-26-23(34)22(33)21(32)20(40-26)14-38-24(35)16-8-4-2-5-9-16/h2-11,18-23,26,31-34H,12-15H2,1H3/t18?,19-,20-,21-,22+,23-,26+,28+,29?,30?/m0/s1

4.3 InChlKey

ZHQGREQIJCCKHT-YWOOIFBKSA-N

4.4 Canonical SMILES

CC12CC(C3CC1(C3(C(=O)O2)COC(=O)C4=CC=CC=C4)OC5C(C(C(C(O5)COC(=O)C6=CC=CC=C6)O)O)O)O

4.5 lsomeric SMILES

C[C@@]12C[C@@H](C3CC1(C3(C(=O)O2)COC(=O)C4=CC=CC=C4)O[C@@H]5[C@H]([C@@H]([C@H]([C@@H](O5)COC(=O)C6=CC=CC=C6)O)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 42 47 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -2.67157 -1.87775 0 0
M  V30 2 C -2.52253 -0.888917 0 0
M  V30 3 C -2.79561 -0.321861 0 0
M  V30 4 C -2.52253 0.245195 0 0
M  V30 5 C -1.90892 0.385246 0 0
M  V30 6 C -2.61603 -0.321861 0 0
M  V30 7 C -1.90892 -1.02897 0 0
M  V30 8 C -1.20182 -0.321861 0 0
M  V30 9 C -1.28645 -1.03551 0 0
M  V30 10 O -0.485338 -1.63402 0 0
M  V30 11 O -1.94681 -1.31904 0 0
M  V30 12 C -0.298935 0.108029 0 0
M  V30 13 O -0.21979 1.10489 0 0
M  V30 14 C -1.04353 1.67187 0 0
M  V30 15 O -1.94641 1.24198 0 0
M  V30 16 C -0.964381 2.66873 0 0
M  V30 17 C -0.0614993 3.09862 0 0
M  V30 18 C 0.0176459 4.09548 0 0
M  V30 19 C -0.80609 4.66245 0 0
M  V30 20 C -1.70897 4.23256 0 0
M  V30 21 C -1.78812 3.2357 0 0
M  V30 22 O -1.54172 -1.95911 0 0
M  V30 23 C -0.552588 -2.10617 0 0
M  V30 24 C -0.185381 -3.0363 0 0
M  V30 25 C 0.803747 -3.18336 0 0
M  V30 26 C 1.42567 -2.40028 0 0
M  V30 27 C 1.05846 -1.47014 0 0
M  V30 28 O 0.0693326 -1.32309 0 0
M  V30 29 C 1.68038 -0.687064 0 0
M  V30 30 O 1.31317 0.243075 0 0
M  V30 31 C 1.93509 1.02616 0 0
M  V30 32 O 1.56789 1.9563 0 0
M  V30 33 C 2.92422 0.879097 0 0
M  V30 34 C 3.29143 -0.051042 0 0
M  V30 35 C 4.28056 -0.198101 0 0
M  V30 36 C 4.90248 0.58498 0 0
M  V30 37 C 4.53527 1.51512 0 0
M  V30 38 C 3.54614 1.66218 0 0
M  V30 39 O 2.4148 -2.54734 0 0
M  V30 40 O 1.17095 -4.1135 0 0
M  V30 41 O -0.807301 -3.81939 0 0
M  V30 42 O -3.14602 1.02703 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 4 42
M  V30 8 1 5 8
M  V30 9 1 5 6
M  V30 10 1 6 7
M  V30 11 1 7 8
M  V30 12 1 7 22
M  V30 13 1 8 9
M  V30 14 1 8 12
M  V30 15 2 9 10
M  V30 16 1 9 11
M  V30 17 1 12 13
M  V30 18 1 13 14
M  V30 19 2 14 15
M  V30 20 1 14 16
M  V30 21 1 16 21
M  V30 22 2 16 17
M  V30 23 1 17 18
M  V30 24 2 18 19
M  V30 25 1 19 20
M  V30 26 2 20 21
M  V30 27 1 22 23
M  V30 28 1 23 28
M  V30 29 1 23 24
M  V30 30 1 24 25
M  V30 31 1 24 41
M  V30 32 1 25 26
M  V30 33 1 25 40
M  V30 34 1 26 27
M  V30 35 1 26 39
M  V30 36 1 27 28
M  V30 37 1 27 29
M  V30 38 1 29 30
M  V30 39 1 30 31
M  V30 40 2 31 32
M  V30 41 1 31 33
M  V30 42 1 33 38
M  V30 43 2 33 34
M  V30 44 1 34 35
M  V30 45 2 35 36
M  V30 46 1 36 37
M  V30 47 2 37 38
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