CAS号:218916-52-0-千金子素L3 - Diacetyl benzoyl lathyrol-科华智慧

1. 主信息

英文名:	Diacetyl benzoyl lathyrol
中文名:	千金子素L3
CAS编号:	218916-52-0
化学分子式：	C₃₁H₃₈O₇
化学分子量：	522.6 g/mol
SMILES：	CC1CC2(C(C1OC(=O)C3=CC=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≥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 76 79 0 1 0 0 0 0 0999 V2000 0.6303 -0.9848 1.1731 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0165 1.0959 -0.5210 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0082 1.8487 1.0348 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0730 -3.0434 0.9033 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5539 -3.1021 1.2051 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4722 2.2212 -1.9045 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7263 2.9477 2.1199 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7506 -0.4369 0.1101 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0161 0.4401 -0.8679 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6698 -1.0351 -0.7534 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1355 1.5407 -0.3372 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5521 -0.2624 1.5799 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1608 -0.7891 -0.2354 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3856 -1.4308 -0.1551 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2774 0.2008 -0.7847 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0624 -1.1631 -0.1237 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9974 1.8782 -1.3108 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0542 0.6107 -1.4440 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1624 -1.7798 -1.0162 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5002 -0.7145 -2.0769 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9469 1.2364 0.1516 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3323 -1.9901 -0.7773 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7107 2.3091 -0.6223 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1139 -2.1370 0.0694 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9593 -0.7550 -2.5057 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2467 -2.4279 -2.2023 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2968 3.5840 -0.7218 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0992 -2.1183 1.7729 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2430 1.3961 -1.0339 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5403 2.6845 1.9741 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9781 -1.9892 3.2611 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3002 0.5756 -0.3909 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5557 3.2507 2.8251 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6105 0.7454 -0.7889 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9399 -0.3309 0.5850 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6039 -0.0253 -0.1848 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9334 -1.1014 1.1892 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2654 -0.9485 0.8042 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5327 0.7512 -1.7701 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0050 -1.6811 -1.5595 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7251 1.3138 0.6462 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7542 2.4359 -0.1936 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5474 -0.0030 1.9151 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2149 0.5277 1.9522 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8237 -1.1869 2.1032 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8487 -0.0076 0.1053 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3100 -0.9092 -1.3145 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4511 -1.7310 0.2426 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2458 -1.2141 0.9001 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9612 0.0044 -1.6158 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7848 1.0283 -1.9678 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3519 2.6657 -1.9897 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8784 1.3778 -2.2081 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0982 -2.0255 -0.5208 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8202 -2.6902 -1.5229 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8714 -0.8971 -2.9594 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6561 0.6955 0.7868 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3083 0.1261 -3.0454 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6615 -1.1807 -1.7968 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9989 -1.5243 -3.2951 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4034 -1.9588 -2.7155 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1097 -3.5132 -2.2505 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1470 -2.1811 -2.7715 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8751 4.3141 -1.2801 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3653 3.9425 -0.3000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0677 -1.8314 3.5365 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5976 -1.1597 3.6109 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3272 -2.9112 3.7345 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2484 3.8235 2.2035 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0796 2.4413 3.3399 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1243 3.9199 3.5748 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8912 1.4590 -1.5575 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9356 -0.4277 0.9580 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6411 0.0940 -0.4840 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6717 -1.8091 1.9706 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0392 -1.5459 1.2773 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 28 1 0 0 0 0 2 18 1 0 0 0 0 2 29 1 0 0 0 0 3 21 1 0 0 0 0 3 30 1 0 0 0 0 4 24 2 0 0 0 0 5 28 2 0 0 0 0 6 29 2 0 0 0 0 7 30 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 39 1 0 0 0 0 10 14 1 0 0 0 0 10 40 1 0 0 0 0 11 17 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 12 45 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 13 48 1 0 0 0 0 14 22 2 0 0 0 0 14 49 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 15 21 1 0 0 0 0 15 50 1 0 0 0 0 16 19 1 0 0 0 0 16 24 1 0 0 0 0 17 23 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 18 20 1 0 0 0 0 18 53 1 0 0 0 0 19 20 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 20 25 1 0 0 0 0 20 56 1 0 0 0 0 21 23 1 0 0 0 0 21 57 1 0 0 0 0 22 24 1 0 0 0 0 22 26 1 0 0 0 0 23 27 2 0 0 0 0 25 58 1 0 0 0 0 25 59 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 28 31 1 0 0 0 0 29 32 1 0 0 0 0 30 33 1 0 0 0 0 31 66 1 0 0 0 0 31 67 1 0 0 0 0 31 68 1 0 0 0 0 32 34 2 0 0 0 0 32 35 1 0 0 0 0 33 69 1 0 0 0 0 33 70 1 0 0 0 0 33 71 1 0 0 0 0 34 36 1 0 0 0 0 34 72 1 0 0 0 0 35 37 2 0 0 0 0 35 73 1 0 0 0 0 36 38 2 0 0 0 0 36 74 1 0 0 0 0 37 38 1 0 0 0 0 37 75 1 0 0 0 0 38 76 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

[(1R,3E,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] benzoate

4.2 InChl

InChI=1S/C31H38O7/c1-17-13-14-23-24(30(23,6)7)15-18(2)28(34)31(38-21(5)33)16-19(3)27(25(31)26(17)36-20(4)32)37-29(35)22-11-9-8-10-12-22/h8-12,15,19,23-27H,1,13-14,16H2,2-7H3/b18-15+/t19-,23-,24+,25-,26-,27-,31+/m0/s1

4.3 InChlKey

JPYYWXPAHJBKJX-VWSFRBHVSA-N

4.4 Canonical SMILES

CC1CC2(C(C1OC(=O)C3=CC=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=CC=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 C 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