CAS号:107316-88-1-去甲泽拉木醛 - Demethylzeylasteral-科华智慧

1. 主信息

英文名:	Demethylzeylasteral
中文名:	去甲泽拉木醛
CAS编号:	107316-88-1
化学分子式：	C₂₉H₃₆O₆
化学分子量：	480.6 g/mol
SMILES：	CC12CCC(CC1C3(CCC4(C5=CC(=C(C(=C5C(=O)C=C4C3(CC2)C)C=O)O)O)C)C)(C)C(=O)O
来源：	雷公藤
结构类型：	三萜类
其它名称或标识：	demethylzeylasteral T-96 compound TZ 93 TZ-93

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%	120	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 71 75 0 1 0 0 0 0 0999 V2000 -3.4879 -3.2496 -0.6729 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8261 -1.9358 -2.5047 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4792 2.5011 -1.3581 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1965 -3.0303 1.1880 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5068 -1.4867 -0.6789 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3172 0.6421 -2.8744 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6236 0.0970 0.5861 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1808 0.3229 0.8402 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8472 1.4780 0.6543 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8717 1.4843 0.0361 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4620 2.3943 -0.4501 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9477 2.6925 -0.2659 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0269 -0.8315 1.6873 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0698 -0.9633 0.8702 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6943 1.2301 0.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4786 0.9919 -1.3005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3854 0.1443 1.3525 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8668 -1.3611 -0.3925 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4704 -1.1011 1.5154 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3737 -0.6093 -0.7742 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4552 -0.1678 -1.1473 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0379 2.2386 1.9999 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0409 2.0501 0.8998 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7444 -0.3130 0.7626 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4047 1.9340 -0.4208 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7423 0.7195 2.7482 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0155 -2.3075 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0167 -2.1846 -1.3235 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4323 0.4642 -0.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8345 1.7025 -0.6892 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3788 -1.4916 1.2103 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6919 0.0801 -0.6628 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6296 -1.8811 0.7249 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2859 -1.0948 -0.2128 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4347 0.8412 -1.6666 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2006 0.6538 1.8906 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3056 1.9666 -1.4474 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9551 3.3686 -0.4573 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0417 3.4449 0.5275 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3013 3.2223 -1.1612 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5175 -1.8105 1.6750 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2180 -0.4304 2.6880 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5062 -1.8142 1.2595 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8151 -0.7763 1.6588 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6947 0.7255 -2.0127 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0228 1.8169 -1.7812 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7891 -1.6955 2.3824 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5947 -1.7673 0.6503 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5853 -1.6767 -0.7093 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9550 -0.1860 -1.5887 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3299 -0.5439 -1.0976 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3531 0.1927 -0.6302 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8091 -0.4647 -2.1436 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8265 1.6324 2.8774 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3881 3.1212 2.0428 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0586 2.5928 2.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7659 1.2842 1.1886 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6641 2.4920 1.8299 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5843 2.8349 0.3606 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9732 2.7219 -1.0252 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4524 0.0804 3.2880 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2058 1.7103 2.6679 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8786 0.8013 3.4084 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5369 -2.7048 -0.8643 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6596 -3.1639 0.5997 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7566 -1.7842 0.6305 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9028 -2.1129 1.9649 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9313 -3.8005 -1.2635 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1225 1.6073 -1.2696 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5975 -3.4442 1.8327 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7478 -2.3248 -0.2475 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 1 68 1 0 0 0 0 2 28 2 0 0 0 0 3 30 2 0 0 0 0 4 33 1 0 0 0 0 4 70 1 0 0 0 0 5 34 1 0 0 0 0 5 71 1 0 0 0 0 6 35 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 7 20 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 8 36 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 9 22 1 0 0 0 0 10 12 1 0 0 0 0 10 16 1 0 0 0 0 10 23 1 0 0 0 0 11 12 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 19 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 18 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 17 1 0 0 0 0 15 25 2 0 0 0 0 16 21 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 19 1 0 0 0 0 17 24 1 0 0 0 0 17 26 1 0 0 0 0 18 21 1 0 0 0 0 18 27 1 0 0 0 0 18 28 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 23 59 1 0 0 0 0 24 29 1 0 0 0 0 24 31 2 0 0 0 0 25 30 1 0 0 0 0 25 60 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 26 63 1 0 0 0 0 27 64 1 0 0 0 0 27 65 1 0 0 0 0 27 66 1 0 0 0 0 29 30 1 0 0 0 0 29 32 2 0 0 0 0 31 33 1 0 0 0 0 31 67 1 0 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 33 34 2 0 0 0 0 35 69 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(2R,4aS,6aR,6aS,14aS,14bR)-9-formyl-10,11-dihydroxy-2,4a,6a,6a,14a-pentamethyl-8-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid

4.2 InChl

InChI=1S/C29H36O6/c1-25-6-7-26(2,24(34)35)14-21(25)29(5)11-9-27(3)17-12-19(32)23(33)16(15-30)22(17)18(31)13-20(27)28(29,4)10-8-25/h12-13,15,21,32-33H,6-11,14H2,1-5H3,(H,34,35)/t21-,25-,26-,27+,28-,29+/m1/s1

4.3 InChlKey

ZDZSFWLPCFRASW-CPISFEQASA-N

4.4 Canonical SMILES

CC12CCC(CC1C3(CCC4(C5=CC(=C(C(=C5C(=O)C=C4C3(CC2)C)C=O)O)O)C)C)(C)C(=O)O

4.5 lsomeric SMILES

C[C@]12CC[C@@](C[C@H]1[C@@]3(CC[C@]4(C5=CC(=C(C(=C5C(=O)C=C4[C@]3(CC2)C)C=O)O)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 35 39 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 0.707107 0.292893 0 0
M  V30 2 C -4.44089e-16 1 0 0
M  V30 3 C -0.866025 1.5 0 0
M  V30 4 C -0.866025 2.5 0 0
M  V30 5 C 0 3 0 0
M  V30 6 C 0.866025 2.5 0 0
M  V30 7 C 0.866025 1.5 0 0
M  V30 8 C 1.73205 1 0 0
M  V30 9 C 2.59808 1.5 0 0
M  V30 10 C 3.4641 1 0 0
M  V30 11 C 3.4641 3.33067e-15 0 0
M  V30 12 C 4.33013 -0.5 0 0
M  V30 13 C 5.19615 6.66134e-15 0 0
M  V30 14 C 6.06218 -0.5 0 0
M  V30 15 C 6.06218 -1.5 0 0
M  V30 16 C 5.19615 -2 0 0
M  V30 17 C 4.33013 -1.5 0 0
M  V30 18 C 3.4641 -2 0 0
M  V30 19 O 3.4641 -3 0 0
M  V30 20 C 2.59808 -1.5 0 0
M  V30 21 C 2.59808 -0.5 0 0
M  V30 22 C 1.73205 2.22045e-15 0 0
M  V30 23 C 0.866025 -0.5 0 0
M  V30 24 C -0 -0 0 0
M  V30 25 C 1.73205 -1 0 0
M  V30 26 C 5.19615 -3 0 0
M  V30 27 O 4.33013 -3.5 0 0
M  V30 28 O 6.9282 -2 0 0
M  V30 29 O 6.9282 8.88178e-15 0 0
M  V30 30 C 4.33013 0.5 0 0
M  V30 31 C 1.73205 2 0 0
M  V30 32 C 0.5 3.86603 0 0
M  V30 33 C -0.5 3.86603 0 0
M  V30 34 O 0 4.73205 0 0
M  V30 35 O -1.5 3.86603 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 24
M  V30 4 1 2 3
M  V30 5 1 3 4
M  V30 6 1 4 5
M  V30 7 1 5 6
M  V30 8 1 5 32
M  V30 9 1 5 33
M  V30 10 1 6 7
M  V30 11 1 7 8
M  V30 12 1 8 22
M  V30 13 1 8 9
M  V30 14 1 8 31
M  V30 15 1 9 10
M  V30 16 1 10 11
M  V30 17 1 11 21
M  V30 18 1 11 12
M  V30 19 1 11 30
M  V30 20 1 12 17
M  V30 21 2 12 13
M  V30 22 1 13 14
M  V30 23 2 14 15
M  V30 24 1 14 29
M  V30 25 1 15 16
M  V30 26 1 15 28
M  V30 27 2 16 17
M  V30 28 1 16 26
M  V30 29 1 17 18
M  V30 30 2 18 19
M  V30 31 1 18 20
M  V30 32 2 20 21
M  V30 33 1 21 22
M  V30 34 1 22 23
M  V30 35 1 22 25
M  V30 36 1 23 24
M  V30 37 2 26 27
M  V30 38 2 33 34
M  V30 39 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

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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