CAS号:140369-76-2-异南五味子丁素 - Heteroclitin D-科华智慧

1. 主信息

英文名:	Heteroclitin D
中文名:	异南五味子丁素
CAS编号:	140369-76-2
化学分子式：	C₂₇H₃₀O₈
化学分子量：	482.5 g/mol
SMILES：	CC=C(C)C(=O)OC1C(C(CC2=CC(=C(C(=O)C23COC4=C3C1=CC5=C4OCO5)OC)OC)C)C
来源：	-
结构类型：	二萜类
其它名称或标识：	heteroclitin D

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%	960	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 65 69 0 1 0 0 0 0 0999 V2000 1.7807 1.3461 2.3457 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6360 -0.9789 -1.5170 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4263 1.9157 1.0886 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9924 0.9787 -1.0590 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5133 2.2485 0.2840 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1883 2.1061 0.5817 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2258 -0.5292 1.2610 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0064 1.0996 -2.2710 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0110 0.0683 1.2555 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1696 -3.0086 0.6355 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8137 -2.9146 -0.8859 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2835 0.0989 0.4525 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6841 -1.2759 1.3942 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0946 -2.5531 1.6480 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6975 -1.4731 -1.4798 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6013 -0.4770 -0.7910 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5883 0.5646 2.6058 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2100 0.8895 1.1324 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9401 1.1832 0.7359 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6154 -4.4368 1.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3870 -3.7868 -1.2729 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0279 -1.3567 1.3481 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8667 -0.1984 -1.3468 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4265 1.1595 0.5725 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4154 0.9968 0.8359 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7422 0.6235 -0.6515 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8885 -0.2208 1.1432 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4175 1.8030 0.0465 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8211 0.2044 -2.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1952 0.2507 -2.7610 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4452 2.8277 1.7724 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6643 -0.3703 2.5970 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8214 -1.0366 -3.2092 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7485 1.4730 -2.8648 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1413 2.7789 -2.4603 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0680 -2.4054 0.8114 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6861 -3.3501 -1.3979 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5750 -2.4592 2.6313 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6144 -3.3841 1.7719 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0041 -1.5563 -2.5333 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1183 1.1972 3.1562 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8829 -0.2557 3.2723 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4068 -4.7879 0.3384 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0151 -4.4576 2.0289 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7867 -5.1501 0.9654 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2045 -4.8424 -1.0525 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2973 -3.4837 -0.7481 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5809 -3.7140 -2.3488 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5216 -2.3185 1.4653 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1657 -0.6321 -2.2964 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3296 1.3718 0.4749 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6458 2.8063 -0.3312 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6063 3.8757 1.5008 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6143 2.7930 2.4871 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3644 2.4685 2.2420 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5087 -1.3051 3.1462 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7386 -0.1633 2.5831 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1649 0.4414 3.1355 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7533 -0.8586 -3.7558 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1445 -1.5810 -3.8756 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0551 -1.6722 -2.3492 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7391 1.5454 -3.3102 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7618 3.2944 -3.3486 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3569 2.7537 -1.7196 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9311 3.4099 -2.0361 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 15 1 0 0 0 0 2 29 1 0 0 0 0 3 24 1 0 0 0 0 3 28 1 0 0 0 0 4 26 1 0 0 0 0 4 28 1 0 0 0 0 5 19 2 0 0 0 0 6 25 1 0 0 0 0 6 31 1 0 0 0 0 7 27 1 0 0 0 0 7 32 1 0 0 0 0 8 29 2 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 9 17 1 0 0 0 0 9 19 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 10 20 1 0 0 0 0 10 36 1 0 0 0 0 11 15 1 0 0 0 0 11 21 1 0 0 0 0 11 37 1 0 0 0 0 12 16 1 0 0 0 0 12 18 2 0 0 0 0 13 14 1 0 0 0 0 13 22 2 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 16 1 0 0 0 0 15 40 1 0 0 0 0 16 23 2 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 24 1 0 0 0 0 19 25 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 27 1 0 0 0 0 22 49 1 0 0 0 0 23 26 1 0 0 0 0 23 50 1 0 0 0 0 24 26 2 0 0 0 0 25 27 2 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 29 30 1 0 0 0 0 30 33 1 0 0 0 0 30 34 2 0 0 0 0 31 53 1 0 0 0 0 31 54 1 0 0 0 0 31 55 1 0 0 0 0 32 56 1 0 0 0 0 32 57 1 0 0 0 0 32 58 1 0 0 0 0 33 59 1 0 0 0 0 33 60 1 0 0 0 0 33 61 1 0 0 0 0 34 35 1 0 0 0 0 34 62 1 0 0 0 0 35 63 1 0 0 0 0 35 64 1 0 0 0 0 35 65 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

[(1S,12R,13R,14R)-18,19-dimethoxy-13,14-dimethyl-20-oxo-3,6,8-trioxapentacyclo[9.9.1.01,16.04,21.05,9]henicosa-4(21),5(9),10,16,18-pentaen-12-yl] (Z)-2-methylbut-2-enoate

4.2 InChl

InChI=1S/C27H30O8/c1-7-13(2)26(29)35-21-15(4)14(3)8-16-9-18(30-5)23(31-6)25(28)27(16)11-32-24-20(27)17(21)10-19-22(24)34-12-33-19/h7,9-10,14-15,21H,8,11-12H2,1-6H3/b13-7-/t14-,15-,21-,27+/m1/s1

4.3 InChlKey

CGWKMZYZZCWGCK-YSKMNHBWSA-N

4.4 Canonical SMILES

CC=C(C)C(=O)OC1C(C(CC2=CC(=C(C(=O)C23COC4=C3C1=CC5=C4OCO5)OC)OC)C)C

4.5 lsomeric SMILES

C/C=C(/C)\C(=O)O[C@@H]1[C@@H]([C@@H](CC2=CC(=C(C(=O)[C@@]23COC4=C3C1=CC5=C4OCO5)OC)OC)C)C

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 1.12816 -4.45938 0 0
M  V30 2 C 1.62816 -3.59335 0 0
M  V30 3 C 2.62816 -3.59335 0 0
M  V30 4 C 3.12816 -4.45938 0 0
M  V30 5 C 3.12816 -2.72733 0 0
M  V30 6 O 4.12816 -2.72733 0 0
M  V30 7 O 2.62816 -1.8613 0 0
M  V30 8 C 3.12816 -0.995277 0 0
M  V30 9 C 3.83878 -1.12058 0 0
M  V30 10 C 4.46368 -0.759789 0 0
M  V30 11 C 4.71047 -0.0817311 0 0
M  V30 12 C 4.46368 0.596327 0 0
M  V30 13 C 5.08858 0.957114 0 0
M  V30 14 C 5.08858 1.67869 0 0
M  V30 15 C 4.46368 2.03948 0 0
M  V30 16 C 3.83878 1.67869 0 0
M  V30 17 O 2.97275 2.17869 0 0
M  V30 18 C 3.83878 0.957114 0 0
M  V30 19 C 3.6996 1.94738 0 0
M  V30 20 O 2.7148 2.12103 0 0
M  V30 21 C 2.24532 1.23808 0 0
M  V30 22 C 2.93998 0.518743 0 0
M  V30 23 C 2.66434 -0.442518 0 0
M  V30 24 C 1.69405 -0.68444 0 0
M  V30 25 C 0.999391 0.0348995 0 0
M  V30 26 C 1.27503 0.996161 0 0
M  V30 27 O 0.445991 1.55535 0 0
M  V30 28 C -0.34202 0.939693 0 0
M  V30 29 O 0 0 0 0
M  V30 30 O 4.46368 3.03948 0 0
M  V30 31 C 3.59765 3.53948 0 0
M  V30 32 O 5.95461 2.17869 0 0
M  V30 33 C 5.95461 3.17869 0 0
M  V30 34 C 5.22972 -1.40258 0 0
M  V30 35 C 4.01242 -2.10538 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 3 4
M  V30 4 1 3 5
M  V30 5 2 5 6
M  V30 6 1 5 7
M  V30 7 1 7 8
M  V30 8 1 8 23
M  V30 9 1 8 9
M  V30 10 1 9 10
M  V30 11 1 9 35
M  V30 12 1 10 11
M  V30 13 1 10 34
M  V30 14 1 11 12
M  V30 15 1 12 18
M  V30 16 2 12 13
M  V30 17 1 13 14
M  V30 18 2 14 15
M  V30 19 1 14 32
M  V30 20 1 15 16
M  V30 21 1 15 30
M  V30 22 2 16 17
M  V30 23 1 16 18
M  V30 24 1 18 22
M  V30 25 1 18 19
M  V30 26 1 19 20
M  V30 27 1 20 21
M  V30 28 1 21 26
M  V30 29 2 21 22
M  V30 30 1 22 23
M  V30 31 2 23 24
M  V30 32 1 24 25
M  V30 33 1 25 29
M  V30 34 2 25 26
M  V30 35 1 26 27
M  V30 36 1 27 28
M  V30 37 1 28 29
M  V30 38 1 30 31
M  V30 39 1 32 33
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