CAS号:322471-42-1-2α,7β,13α-Triacetoxy-5α-cinnamoyloxy-9β-hydroxy-2(3→20)abeotaxa-4(20),11-dien-10-one - 2alpha,7beta,13alpha-Triacetoxy-5alpha-cinnamoyloxy-9beta-hydroxy-2(3-->20)abeotaxa-4(20),11-dien-10-one-科华智慧

1. 主信息

英文名:	2alpha,7beta,13alpha-Triacetoxy-5alpha-cinnamoyloxy-9beta-hydroxy-2(3-->20)abeotaxa-4(20),11-dien-10-one
中文名:	2α,7β,13α-Triacetoxy-5α-cinnamoyloxy-9β-hydroxy-2(3→20)abeotaxa-4(20),11-dien-10-one
CAS编号:	322471-42-1
化学分子式：	C₃₅H₄₂O₁₀
化学分子量：	622.7 g/mol
SMILES：	CC1=C2C(=O)C(C3(CC(=CC(C(C2(C)C)CC1OC(=O)C)OC(=O)C)C(CC3OC(=O)C)OC(=O)C=CC4=CC=CC=C4)C)O
来源：	合成化合物
结构类型：	-
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
科华智慧	5mg	HPLC≥98%	5840	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 87 90 0 1 0 0 0 0 0999 V2000 -1.5444 -4.1899 -0.6692 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1320 2.3698 -2.6476 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2493 -2.1856 2.6859 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3465 -0.9794 -0.2814 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3892 2.3317 1.4495 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8329 -0.1379 1.8501 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7203 -5.8664 0.6897 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1050 2.5651 -3.8333 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0857 4.4236 2.1391 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5748 -2.6608 -1.2821 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6938 -2.2146 0.2815 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5718 2.1632 0.3046 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4302 2.6912 -0.6243 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5669 -3.2912 0.4429 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3449 -1.3730 -0.9744 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9495 1.2074 1.3222 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7722 -1.3831 1.6055 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3458 3.4225 0.1978 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8258 1.6421 -1.6149 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0046 -0.6886 -0.8805 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1676 -2.6582 0.5372 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1330 -1.6600 -0.5930 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9773 2.7537 1.5347 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8159 1.5632 1.9768 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6271 -0.1054 1.6085 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8232 0.6323 -1.0987 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0478 -2.9112 0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4007 3.3463 0.8630 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6138 1.3524 -0.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2944 0.9027 3.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0962 -5.4490 -0.3974 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9061 2.7649 -3.6925 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3140 3.2757 1.7825 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4911 -1.5979 -0.6875 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1273 -6.2742 -1.6480 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0566 3.5042 -4.6815 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6898 2.6968 1.6474 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6338 -0.7498 -0.2795 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8833 -1.1420 -0.5660 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0993 -0.3918 -0.2052 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0171 0.9684 0.0926 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3325 -1.0420 -0.1617 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1682 1.6785 0.4340 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4836 -0.3321 0.1797 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4014 1.0283 0.4776 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8779 3.4699 -1.2601 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7654 -3.8547 1.3640 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1399 -0.7166 -1.2690 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2777 -2.0509 -1.8397 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7633 -1.1057 1.8906 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7353 4.4227 0.4340 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4585 3.6087 -0.4198 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6329 1.0904 -2.1008 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0296 -2.1654 1.5068 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6008 -3.4417 0.5185 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2577 -2.2294 -1.5257 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0819 3.5045 2.3310 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1859 1.0294 -0.9993 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2794 -3.6585 0.7750 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0422 -3.4342 -0.9544 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8690 -2.1878 -0.0218 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8419 3.9453 0.0584 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7847 4.0115 1.4769 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2123 2.9922 1.5096 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7645 1.8209 -1.5068 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6017 1.3847 -0.0451 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4366 0.3049 -0.6912 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0279 1.6662 3.9729 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0378 0.2640 3.7181 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3984 0.3110 3.0211 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1918 -2.3690 2.5363 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1522 -6.3424 -2.0213 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4715 -5.8298 -2.4009 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7694 -7.2835 -1.4257 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6245 4.3905 -4.2099 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6769 3.8255 -5.5232 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2701 2.8465 -5.0602 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7548 1.7527 2.1942 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4194 3.3903 2.0750 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9162 2.5507 0.5891 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4041 0.1577 0.2631 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0558 -2.0790 -1.0906 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0842 1.5205 0.0475 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4154 -2.1019 -0.3896 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1055 2.7389 0.6605 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4440 -0.8381 0.2137 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2979 1.5813 0.7421 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 31 1 0 0 0 0 2 19 1 0 0 0 0 2 32 1 0 0 0 0 3 17 1 0 0 0 0 3 71 1 0 0 0 0 4 22 1 0 0 0 0 4 34 1 0 0 0 0 5 23 1 0 0 0 0 5 33 1 0 0 0 0 6 25 2 0 0 0 0 7 31 2 0 0 0 0 8 32 2 0 0 0 0 9 33 2 0 0 0 0 10 34 2 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 11 17 1 0 0 0 0 11 27 1 0 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 18 1 0 0 0 0 13 19 1 0 0 0 0 13 46 1 0 0 0 0 14 21 1 0 0 0 0 14 47 1 0 0 0 0 15 20 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 24 2 0 0 0 0 16 25 1 0 0 0 0 17 25 1 0 0 0 0 17 50 1 0 0 0 0 18 23 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 19 26 1 0 0 0 0 19 53 1 0 0 0 0 20 22 1 0 0 0 0 20 26 2 0 0 0 0 21 22 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 22 56 1 0 0 0 0 23 24 1 0 0 0 0 23 57 1 0 0 0 0 24 30 1 0 0 0 0 26 58 1 0 0 0 0 27 59 1 0 0 0 0 27 60 1 0 0 0 0 27 61 1 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 65 1 0 0 0 0 29 66 1 0 0 0 0 29 67 1 0 0 0 0 30 68 1 0 0 0 0 30 69 1 0 0 0 0 30 70 1 0 0 0 0 31 35 1 0 0 0 0 32 36 1 0 0 0 0 33 37 1 0 0 0 0 34 38 1 0 0 0 0 35 72 1 0 0 0 0 35 73 1 0 0 0 0 35 74 1 0 0 0 0 36 75 1 0 0 0 0 36 76 1 0 0 0 0 36 77 1 0 0 0 0 37 78 1 0 0 0 0 37 79 1 0 0 0 0 37 80 1 0 0 0 0 38 39 2 0 0 0 0 38 81 1 0 0 0 0 39 40 1 0 0 0 0 39 82 1 0 0 0 0 40 41 2 0 0 0 0 40 42 1 0 0 0 0 41 43 1 0 0 0 0 41 83 1 0 0 0 0 42 44 2 0 0 0 0 42 84 1 0 0 0 0 43 45 2 0 0 0 0 43 85 1 0 0 0 0 44 45 1 0 0 0 0 44 86 1 0 0 0 0 45 87 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

[(1R,2S,3E,5S,7S,8R,9S,13S)-2,7,13-triacetyloxy-9-hydroxy-8,12,15,15-tetramethyl-10-oxo-5-tricyclo[9.3.1.14,8]hexadeca-3,11-dienyl] (E)-3-phenylprop-2-enoate

4.2 InChl

InChI=1S/C35H42O10/c1-19-26(42-20(2)36)16-25-28(43-21(3)37)15-24-18-35(7,33(41)32(40)31(19)34(25,5)6)29(44-22(4)38)17-27(24)45-30(39)14-13-23-11-9-8-10-12-23/h8-15,25-29,33,41H,16-18H2,1-7H3/b14-13+,24-15+/t25-,26-,27-,28-,29-,33+,35-/m0/s1

4.3 InChlKey

KWYIGUNCOMHTAB-HCRKZFMRSA-N

4.4 Canonical SMILES

CC1=C2C(=O)C(C3(CC(=CC(C(C2(C)C)CC1OC(=O)C)OC(=O)C)C(CC3OC(=O)C)OC(=O)C=CC4=CC=CC=C4)C)O

4.5 lsomeric SMILES

CC1=C2C(=O)[C@H]([C@]3(C/C(=C\[C@@H]([C@@H](C2(C)C)C[C@@H]1OC(=O)C)OC(=O)C)/[C@H](C[C@@H]3OC(=O)C)OC(=O)/C=C/C4=CC=CC=C4)C)O

4.6 SDF文件

补充中

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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