CAS号:218916-53-1-千金子素L8 - [(1R,3Z,5R,7S,11R,12R,13S,14S)-1,11-diacetyloxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-13-tricyclo[10.3.0.05,7]pentadec-3-enyl] pyridine-3-carboxylate-科华智慧

1. 主信息

英文名:	[(1R,3Z,5R,7S,11R,12R,13S,14S)-1,11-diacetyloxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-13-tricyclo[10.3.0.05,7]pentadec-3-enyl] pyridine-3-carboxylate
中文名:	千金子素L8
CAS编号:	218916-53-1
化学分子式：	C₃₀H₃₇NO₇
化学分子量：	523.6 g/mol
SMILES：	CC1CC2(C(C1OC(=O)C3=CN=CC=C3)C(C(=C)CCC4C(C4(C)C)C=C(C2=O)C)OC(=O)C)OC(=O)C
来源：	续随子
结构类型：	二萜类
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	5mg	HPLC≥95%	1200	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 75 78 0 1 0 0 0 0 0999 V2000 0.2868 -1.7783 0.8812 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8973 -0.1744 -0.9563 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3471 2.4207 0.3610 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1285 -1.6118 1.9091 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6125 -3.8985 0.6986 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7924 1.7419 -1.8651 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9242 2.6574 2.0323 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5658 0.5551 -0.3761 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9065 1.3236 -1.1083 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6083 1.5634 -0.3563 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7364 0.3507 -1.2529 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5449 1.5403 1.1434 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2017 2.2199 -2.2870 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1472 0.9337 -0.3375 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9601 -1.0448 -0.8662 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4342 0.2383 -0.2979 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7089 -1.2599 -0.0111 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2845 2.2255 1.7056 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6086 0.1817 -1.4359 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4815 -1.9868 -1.3560 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0386 -0.9200 -2.3343 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0228 1.1389 0.8849 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2702 -1.9021 -0.0974 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0771 1.3418 1.9636 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0473 -1.5539 0.6782 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0201 -1.4824 -3.3516 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7302 -3.3188 0.1129 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8724 0.8536 3.2005 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2175 -3.1217 1.1512 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9035 0.6975 -1.2419 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3375 3.0661 1.0394 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3138 -3.5196 2.0924 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1931 0.2125 -0.6886 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6167 4.3841 0.3827 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2659 -0.9850 0.0143 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3612 0.9390 -0.8549 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4873 -1.4133 0.5222 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5975 -0.6143 0.3018 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0093 2.3844 -0.7461 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1794 0.4101 -2.1862 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6679 0.5366 1.5567 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4014 2.1229 1.5076 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6841 3.1436 -1.9509 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8730 1.7147 -2.9892 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2930 2.4962 -2.8327 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9351 0.2890 0.5211 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8449 0.3989 -0.9907 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6531 1.8292 0.0389 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8426 -1.4671 -1.3495 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3130 0.6850 -0.7558 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5763 2.6743 2.6667 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9948 3.0838 1.0879 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6097 1.1293 -1.9875 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3846 -2.4385 -1.7760 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2665 -2.7853 -1.2970 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8242 -0.5112 -2.8781 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8654 0.6720 1.3320 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8833 -1.9553 -2.8719 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3904 -0.6884 -4.0082 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5322 -2.2378 -3.9766 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0358 -4.0193 -0.3608 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7214 -3.4974 -0.3178 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7948 -3.5576 1.1795 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0056 0.2620 3.4381 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5828 1.0253 4.0024 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2798 -3.4384 1.5894 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2880 -2.8844 2.9817 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1631 -4.5562 2.4068 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9061 4.2277 -0.6593 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4429 4.8792 0.9008 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7317 5.0222 0.4446 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3953 -1.6108 0.1856 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3745 1.8821 -1.3925 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5679 -2.3434 1.0732 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5735 -0.9038 0.6773 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 29 1 0 0 0 0 2 19 1 0 0 0 0 2 30 1 0 0 0 0 3 22 1 0 0 0 0 3 31 1 0 0 0 0 4 25 2 0 0 0 0 5 29 2 0 0 0 0 6 30 2 0 0 0 0 7 31 2 0 0 0 0 8 36 1 0 0 0 0 8 38 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 39 1 0 0 0 0 11 15 1 0 0 0 0 11 40 1 0 0 0 0 12 18 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 15 23 2 0 0 0 0 15 49 1 0 0 0 0 16 17 1 0 0 0 0 16 19 1 0 0 0 0 16 22 1 0 0 0 0 16 50 1 0 0 0 0 17 20 1 0 0 0 0 17 25 1 0 0 0 0 18 24 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 19 21 1 0 0 0 0 19 53 1 0 0 0 0 20 21 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 21 26 1 0 0 0 0 21 56 1 0 0 0 0 22 24 1 0 0 0 0 22 57 1 0 0 0 0 23 25 1 0 0 0 0 23 27 1 0 0 0 0 24 28 2 0 0 0 0 26 58 1 0 0 0 0 26 59 1 0 0 0 0 26 60 1 0 0 0 0 27 61 1 0 0 0 0 27 62 1 0 0 0 0 27 63 1 0 0 0 0 28 64 1 0 0 0 0 28 65 1 0 0 0 0 29 32 1 0 0 0 0 30 33 1 0 0 0 0 31 34 1 0 0 0 0 32 66 1 0 0 0 0 32 67 1 0 0 0 0 32 68 1 0 0 0 0 33 35 1 0 0 0 0 33 36 2 0 0 0 0 34 69 1 0 0 0 0 34 70 1 0 0 0 0 34 71 1 0 0 0 0 35 37 2 0 0 0 0 35 72 1 0 0 0 0 36 73 1 0 0 0 0 37 38 1 0 0 0 0 37 74 1 0 0 0 0 38 75 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

[(1R,3Z,5R,7S,11R,12R,13S,14S)-1,11-diacetyloxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-13-tricyclo[10.3.0.05,7]pentadec-3-enyl] pyridine-3-carboxylate

4.2 InChl

InChI=1S/C30H37NO7/c1-16-10-11-22-23(29(22,6)7)13-17(2)27(34)30(38-20(5)33)14-18(3)26(24(30)25(16)36-19(4)32)37-28(35)21-9-8-12-31-15-21/h8-9,12-13,15,18,22-26H,1,10-11,14H2,2-7H3/b17-13-/t18-,22-,23+,24-,25-,26-,30+/m0/s1

4.3 InChlKey

PJHBZROILRCFRB-DJYFZMDUSA-N

4.4 Canonical SMILES

CC1CC2(C(C1OC(=O)C3=CN=CC=C3)C(C(=C)CCC4C(C4(C)C)C=C(C2=O)C)OC(=O)C)OC(=O)C

4.5 lsomeric SMILES

C[C@H]1C[C@]2([C@H]([C@H]1OC(=O)C3=CN=CC=C3)[C@H](C(=C)CC[C@H]4[C@H](C4(C)C)/C=C(\C2=O)/C)OC(=O)C)OC(=O)C

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 41 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 3.12933 -0.9791 0 0
M  V30 2 C 2.39157 -0.339831 0 0
M  V30 3 C 1.44075 -0.560935 0 0
M  V30 4 C 0.936648 0.275025 0 0
M  V30 5 C 1.57592 1.01278 0 0
M  V30 6 C 2.47511 0.632778 0 0
M  V30 7 O 3.31107 1.13688 0 0
M  V30 8 C 4.16561 0.664969 0 0
M  V30 9 O 4.1842 -0.311044 0 0
M  V30 10 C 5.00157 1.16907 0 0
M  V30 11 C 4.98299 2.14509 0 0
M  V30 12 N 5.81895 2.64919 0 0
M  V30 13 C 6.67349 2.17728 0 0
M  V30 14 C 6.69208 1.20126 0 0
M  V30 15 C 5.85612 0.69716 0 0
M  V30 16 C 1.71484 1.97903 0 0
M  V30 17 C 1.30932 2.86701 0 0
M  V30 18 C 2.04707 3.50628 0 0
M  V30 19 C 0.488095 3.39478 0 0
M  V30 20 C -0.488095 3.39478 0 0
M  V30 21 C -1.30932 2.86701 0 0
M  V30 22 C -1.71484 1.97903 0 0
M  V30 23 C -2.28109 2.77422 0 0
M  V30 24 C -2.84734 3.5694 0 0
M  V30 25 C -3.25286 2.68142 0 0
M  V30 26 C -1.57592 1.01278 0 0
M  V30 27 C -0.936648 0.275025 0 0
M  V30 28 C -0 -0 0 0
M  V30 29 O -3.79326e-16 -0.97619 0 0
M  V30 30 C -1.46442 -0.546199 0 0
M  V30 31 O 3.64735 2.25689 0 0
M  V30 32 C 4.01016 3.16315 0 0
M  V30 33 O 4.97642 3.30208 0 0
M  V30 34 C 3.40672 3.93049 0 0
M  V30 35 O 0.463663 1.12898 0 0
M  V30 36 C -0.512373 1.14634 0 0
M  V30 37 O -0.985358 2.00029 0 0
M  V30 38 C -1.01542 0.309742 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 6
M  V30 3 1 2 3
M  V30 4 1 3 4
M  V30 5 1 4 28
M  V30 6 1 4 5
M  V30 7 1 4 35
M  V30 8 1 5 6
M  V30 9 1 5 16
M  V30 10 1 6 7
M  V30 11 1 7 8
M  V30 12 2 8 9
M  V30 13 1 8 10
M  V30 14 1 10 15
M  V30 15 2 10 11
M  V30 16 1 11 12
M  V30 17 2 12 13
M  V30 18 1 13 14
M  V30 19 2 14 15
M  V30 20 1 16 17
M  V30 21 1 16 31
M  V30 22 2 17 18
M  V30 23 1 17 19
M  V30 24 1 19 20
M  V30 25 1 20 21
M  V30 26 1 21 23
M  V30 27 1 21 22
M  V30 28 1 22 23
M  V30 29 1 22 26
M  V30 30 1 23 24
M  V30 31 1 23 25
M  V30 32 2 26 27
M  V30 33 1 27 28
M  V30 34 1 27 30
M  V30 35 2 28 29
M  V30 36 1 31 32
M  V30 37 2 32 33
M  V30 38 1 32 34
M  V30 39 1 35 36
M  V30 40 2 36 37
M  V30 41 1 36 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