CAS号:58812-37-6-川楝素 - Toosendanin-科华智慧

1. 主信息

英文名:	Toosendanin
中文名:	川楝素
CAS编号:	58812-37-6
化学分子式：	C₃₀H₃₈O₁₁
化学分子量：	574.6 g/mol
SMILES：	CC(=O)OC1CC(C23COC(C1(C2CC(C4(C3C(=O)C(C5(C46C(O6)CC5C7=COC=C7)C)OC(=O)C)C)O)C)O)O
来源：	楝
结构类型：	三萜类
其它名称或标识：	toosendanin

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%	400	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 79 85 0 1 0 0 0 0 0999 V2000 2.5372 2.8690 -0.6387 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7502 0.6436 -2.1957 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2267 1.8739 2.1353 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5657 -1.6682 -0.9117 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5439 -1.8267 0.6274 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3422 -0.8254 -2.4817 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2619 -1.1336 1.7429 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8430 1.3341 -1.4324 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4452 -1.3350 1.9682 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5216 -2.0732 -3.1857 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4327 -3.0962 1.4048 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7952 1.8540 0.1172 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2802 1.9332 -0.2475 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5273 0.4961 0.2204 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6796 2.8860 0.7646 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2429 0.4774 -0.5112 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7907 0.2470 -0.7060 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0517 0.9610 0.3146 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5408 0.9822 0.4587 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5408 2.5460 0.9132 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9775 2.2533 1.1921 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2044 -0.3073 -1.0569 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0606 2.4400 0.6750 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7192 -0.2596 -1.4557 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0834 0.8209 0.2448 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1091 2.8492 -1.4943 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1295 -1.2954 -0.5669 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1950 -0.2665 1.5330 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3301 0.7271 -2.0794 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4363 -0.7006 0.3878 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6307 -1.6268 -0.5329 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4398 1.3575 -1.1737 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0823 -0.0678 0.7142 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8876 1.6077 1.3023 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7985 -0.9303 -0.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5088 -0.3504 1.9886 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4212 -2.4521 -2.0266 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6157 -1.6823 0.6655 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5857 -2.4358 1.9911 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1182 -3.8649 -1.6289 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7385 -2.9612 3.1102 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2932 3.6975 1.3540 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0811 -0.0549 0.4176 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3581 1.2913 -0.6917 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3095 0.4626 1.3978 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2705 3.5980 1.0592 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8303 2.9116 0.9976 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9496 2.0308 2.2633 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7567 0.1379 -1.8962 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3624 3.0831 -0.1548 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5529 2.8384 1.5704 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5856 3.8257 -1.3440 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9224 3.1106 -1.7133 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5513 2.3973 -2.3886 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6800 -1.8463 -1.4004 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8434 -1.1388 1.6633 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1877 -0.6716 1.5917 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3148 0.3750 2.4123 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0705 1.7509 -2.3195 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9202 0.1136 -2.8872 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5022 -0.8229 0.1507 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7385 -2.6834 -0.2707 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0349 -1.5579 -1.5484 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1501 2.4126 -1.2473 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5328 1.3954 2.3168 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9518 1.3491 1.2631 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8143 2.6889 1.1425 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4969 0.9454 2.0897 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6652 -2.7913 0.6099 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7305 -1.0002 -1.2221 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2618 0.0322 2.9683 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0300 2.0417 -2.0725 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3376 -2.4643 0.4809 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0075 -4.4792 -2.5269 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9406 -4.2652 -1.0308 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1814 -3.8967 -1.0666 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9460 -2.3996 4.0244 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6805 -2.8912 2.8502 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9823 -4.0131 3.2846 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 15 1 0 0 0 0 2 29 1 0 0 0 0 2 32 1 0 0 0 0 3 20 1 0 0 0 0 3 68 1 0 0 0 0 4 22 1 0 0 0 0 4 37 1 0 0 0 0 5 27 1 0 0 0 0 5 69 1 0 0 0 0 6 24 2 0 0 0 0 7 30 1 0 0 0 0 7 39 1 0 0 0 0 8 32 1 0 0 0 0 8 72 1 0 0 0 0 9 36 1 0 0 0 0 9 38 1 0 0 0 0 10 37 2 0 0 0 0 11 39 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 13 20 1 0 0 0 0 13 26 1 0 0 0 0 14 18 1 0 0 0 0 14 22 1 0 0 0 0 14 28 1 0 0 0 0 15 21 1 0 0 0 0 15 42 1 0 0 0 0 16 17 1 0 0 0 0 16 24 1 0 0 0 0 16 43 1 0 0 0 0 17 19 1 0 0 0 0 17 27 1 0 0 0 0 17 29 1 0 0 0 0 18 21 1 0 0 0 0 18 33 1 0 0 0 0 18 44 1 0 0 0 0 19 23 1 0 0 0 0 19 25 1 0 0 0 0 19 45 1 0 0 0 0 20 23 1 0 0 0 0 20 46 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 24 1 0 0 0 0 22 49 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 25 30 1 0 0 0 0 25 32 1 0 0 0 0 25 34 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 27 31 1 0 0 0 0 27 55 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 30 31 1 0 0 0 0 30 61 1 0 0 0 0 31 62 1 0 0 0 0 31 63 1 0 0 0 0 32 64 1 0 0 0 0 33 35 1 0 0 0 0 33 36 2 0 0 0 0 34 65 1 0 0 0 0 34 66 1 0 0 0 0 34 67 1 0 0 0 0 35 38 2 0 0 0 0 35 70 1 0 0 0 0 36 71 1 0 0 0 0 37 40 1 0 0 0 0 38 73 1 0 0 0 0 39 41 1 0 0 0 0 40 74 1 0 0 0 0 40 75 1 0 0 0 0 40 76 1 0 0 0 0 41 77 1 0 0 0 0 41 78 1 0 0 0 0 41 79 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

[(1S,2R,4R,5R,6S,8R,10S,11S,12R,14R,15R,16R,19S,21R)-4-acetyloxy-6-(furan-3-yl)-12,16,19-trihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-21-yl] acetate

4.2 InChl

InChI=1S/C30H38O11/c1-13(31)39-20-10-19(34)29-12-38-25(36)26(20,3)17(29)9-18(33)28(5)23(29)22(35)24(40-14(2)32)27(4)16(15-6-7-37-11-15)8-21-30(27,28)41-21/h6-7,11,16-21,23-25,33-34,36H,8-10,12H2,1-5H3/t16-,17-,18+,19-,20+,21+,23-,24-,25+,26+,27+,28+,29+,30+/m0/s1

4.3 InChlKey

NAHTXVIXCMUDLF-RFNFAWMESA-N

4.4 Canonical SMILES

CC(=O)OC1CC(C23COC(C1(C2CC(C4(C3C(=O)C(C5(C46C(O6)CC5C7=COC=C7)C)OC(=O)C)C)O)C)O)O

4.5 lsomeric SMILES

CC(=O)O[C@@H]1C[C@@H]([C@@]23CO[C@H]([C@@]1([C@@H]2C[C@H]([C@@]4([C@@H]3C(=O)[C@@H]([C@@]5([C@]46[C@H](O6)C[C@H]5C7=COC=C7)C)OC(=O)C)C)O)C)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 41 47 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 6.78248 -5.2991 0 0
M  V30 2 C 6.15998 -4.60757 0 0
M  V30 3 O 5.24986 -4.80091 0 0
M  V30 4 O 6.44761 -3.72271 0 0
M  V30 5 C 4.83617 -2.79208 0 0
M  V30 6 C 4.03 -3.25754 0 0
M  V30 7 C 3.22408 -2.79256 0 0
M  V30 8 C 3.22433 -1.86213 0 0
M  V30 9 C 3.38419 -2.56154 0 0
M  V30 10 O 4.03068 -2.87264 0 0
M  V30 11 C 4.67698 -2.56115 0 0
M  V30 12 C 4.83642 -1.86164 0 0
M  V30 13 C 4.0305 -1.39667 0 0
M  V30 14 C 4.03046 -0.465744 0 0
M  V30 15 C 3.22426 -0.000282099 0 0
M  V30 16 C 2.41809 -0.465744 0 0
M  V30 17 C 2.41812 -1.39667 0 0
M  V30 18 C 1.61244 -1.86185 0 0
M  V30 19 O 1.61245 -2.83194 0 0
M  V30 20 C 0.806236 -1.39639 0 0
M  V30 21 C 0.806204 -0.465462 0 0
M  V30 22 C 1.61189 -0.000282099 0 0
M  V30 23 C 0.806214 1.39513 0 0
M  V30 24 O 2.41751 1.39515 0 0
M  V30 25 C 0.000531427 0.929947 0 0
M  V30 26 C 0 -0 0 0
M  V30 27 C -0.80549 -0.464743 0 0
M  V30 28 C -1.65493 -0.0862571 0 0
M  V30 29 O -2.27738 -0.777164 0 0
M  V30 30 C -1.81264 -1.58265 0 0
M  V30 31 C -0.902961 -1.38957 0 0
M  V30 32 C -0.0284234 -0.947354 0 0
M  V30 33 O 4.09622e-05 -1.86186 0 0
M  V30 34 C -0.193493 -2.77245 0 0
M  V30 35 O -1.07885 -3.06013 0 0
M  V30 36 C 0.498329 -3.39534 0 0
M  V30 37 C 2.41806 0.494956 0 0
M  V30 38 O 3.22423 0.960418 0 0
M  V30 39 C 5.40686 -1.08863 0 0
M  V30 40 O 5.4314 -3.1624 0 0
M  V30 41 O 2.39209 -3.27293 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 5 12
M  V30 6 1 5 6
M  V30 7 1 6 7
M  V30 8 1 7 8
M  V30 9 1 7 41
M  V30 10 1 8 13
M  V30 11 1 8 17
M  V30 12 1 8 9
M  V30 13 1 9 10
M  V30 14 1 10 11
M  V30 15 1 11 12
M  V30 16 1 11 40
M  V30 17 1 12 13
M  V30 18 1 12 39
M  V30 19 1 13 14
M  V30 20 1 14 15
M  V30 21 1 15 16
M  V30 22 1 15 38
M  V30 23 1 16 22
M  V30 24 1 16 17
M  V30 25 1 16 37
M  V30 26 1 17 18
M  V30 27 2 18 19
M  V30 28 1 18 20
M  V30 29 1 20 21
M  V30 30 1 20 33
M  V30 31 1 21 26
M  V30 32 1 21 22
M  V30 33 1 21 32
M  V30 34 1 22 24
M  V30 35 1 22 23
M  V30 36 1 23 24
M  V30 37 1 23 25
M  V30 38 1 25 26
M  V30 39 1 26 27
M  V30 40 1 27 31
M  V30 41 2 27 28
M  V30 42 1 28 29
M  V30 43 1 29 30
M  V30 44 2 30 31
M  V30 45 1 33 34
M  V30 46 2 34 35
M  V30 47 1 34 36
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