CAS号:76376-43-7-千金子素L1 - CID 101306826-科华智慧

1. 主信息

英文名:	CID 101306826
中文名:	千金子素L1
CAS编号:	76376-43-7
化学分子式：	C₃₂H₄₀O₈
化学分子量：	552.7 g/mol
SMILES：	CC1CC2(C(C1OC(=O)CC3=CC=CC=C3)C(C4(CCC5C(C5(C)C)C=C(C2=O)C)CO4)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：	EFL1 diterpene euphorbia factor L1

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 80 84 0 1 0 0 0 0 0999 V2000 0.9049 1.0929 -3.1051 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4695 -0.6554 -1.6993 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4326 -2.1729 -0.6934 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7973 -0.8050 0.8186 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1323 -1.3324 2.2312 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9388 0.8562 -2.6444 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2915 -4.1029 0.2419 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9301 1.0451 1.6023 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1664 2.7018 0.5529 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5851 2.8988 1.0744 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9506 1.5156 1.0686 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8374 2.9509 -0.8908 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1611 1.1442 -1.6745 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3954 2.5899 -1.2539 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5699 -0.1485 0.4777 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0925 0.3825 -0.8958 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3875 -1.4873 0.5386 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7084 3.2528 0.1292 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7289 3.5745 2.4199 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3728 0.4404 0.1581 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0808 0.4305 -2.6597 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6127 -0.3618 1.4690 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0953 -1.4007 2.4643 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6403 -2.3818 1.5545 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8783 -0.8086 0.0724 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8244 -1.2272 1.0423 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1674 -2.0734 3.3077 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4390 -1.8544 -0.8390 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4818 -0.2732 -2.5309 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6510 -3.5261 -0.6265 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8960 0.0000 0.9671 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9709 -1.4584 -3.3068 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9887 -4.2173 -1.7797 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0593 -0.6100 0.2218 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3095 0.2279 0.2961 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2222 0.0287 1.3319 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5540 1.2026 -0.6711 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3797 0.8044 1.4004 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7112 1.9782 -0.6028 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6241 1.7791 0.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3701 3.0733 1.1934 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6633 1.1512 2.0522 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5459 2.4717 -1.5692 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9518 4.0314 -1.0494 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7269 2.8549 -0.4258 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0916 3.2378 -2.0876 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1837 0.6337 0.9426 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6948 1.1154 -0.6704 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7692 4.3402 0.0105 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6002 2.8261 -0.8705 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6635 2.9030 0.5357 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7357 4.6629 2.3000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6669 3.2729 2.8976 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9093 3.3189 3.1003 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1894 0.6763 -0.5199 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0291 0.8697 -2.9368 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0792 -0.6498 -2.7061 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7761 0.5786 2.0093 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6282 -0.9211 3.1366 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2909 -3.0240 2.1586 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0989 -3.0290 1.0631 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8885 -2.6236 2.6943 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7177 -1.3304 3.8939 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7139 -2.7861 4.0045 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5854 -2.7981 -0.3049 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4193 -1.5582 -1.2292 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7899 -2.0267 -1.7003 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1670 -1.8429 -3.9394 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8057 -1.1549 -3.9449 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3227 -2.2317 -2.6192 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0910 -4.0541 -1.7364 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3973 -3.8395 -2.7202 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1837 -5.2917 -1.7202 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2578 -1.6032 0.6422 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7771 -0.7482 -0.8270 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0419 -0.7262 2.0926 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8493 1.3684 -1.4817 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0902 0.6498 2.2071 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9013 2.7376 -1.3556 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5250 2.3832 0.4863 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 21 1 0 0 0 0 2 16 1 0 0 0 0 2 29 1 0 0 0 0 3 17 1 0 0 0 0 3 30 1 0 0 0 0 4 22 1 0 0 0 0 4 31 1 0 0 0 0 5 26 2 0 0 0 0 6 29 2 0 0 0 0 7 30 2 0 0 0 0 8 31 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 41 1 0 0 0 0 10 11 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 11 42 1 0 0 0 0 12 14 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 13 21 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 22 1 0 0 0 0 15 47 1 0 0 0 0 16 48 1 0 0 0 0 17 24 1 0 0 0 0 17 26 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 20 25 2 0 0 0 0 20 55 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 22 23 1 0 0 0 0 22 58 1 0 0 0 0 23 24 1 0 0 0 0 23 27 1 0 0 0 0 23 59 1 0 0 0 0 24 60 1 0 0 0 0 24 61 1 0 0 0 0 25 26 1 0 0 0 0 25 28 1 0 0 0 0 27 62 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 28 65 1 0 0 0 0 28 66 1 0 0 0 0 28 67 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 68 1 0 0 0 0 32 69 1 0 0 0 0 32 70 1 0 0 0 0 33 71 1 0 0 0 0 33 72 1 0 0 0 0 33 73 1 0 0 0 0 34 35 1 0 0 0 0 34 74 1 0 0 0 0 34 75 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 36 38 1 0 0 0 0 36 76 1 0 0 0 0 37 39 2 0 0 0 0 37 77 1 0 0 0 0 38 40 2 0 0 0 0 38 78 1 0 0 0 0 39 40 1 0 0 0 0 39 79 1 0 0 0 0 40 80 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

[(1'R,2R,3'Z,5'R,7'S,11'S,12'R,13'S,14'S)-1',11'-diacetyloxy-3',6',6',14'-tetramethyl-2'-oxospiro[oxirane-2,10'-tricyclo[10.3.0.05,7]pentadec-3-ene]-13'-yl] 2-phenylacetate

4.2 InChl

InChI=1S/C32H40O8/c1-18-14-24-23(30(24,5)6)12-13-31(17-37-31)29(38-20(3)33)26-27(39-25(35)15-22-10-8-7-9-11-22)19(2)16-32(26,28(18)36)40-21(4)34/h7-11,14,19,23-24,26-27,29H,12-13,15-17H2,1-6H3/b18-14-/t19-,23-,24+,26+,27-,29-,31+,32+/m0/s1

4.3 InChlKey

SDGDWRYYHQOQOJ-QBGQQMMYSA-N

4.4 Canonical SMILES

CC1CC2(C(C1OC(=O)CC3=CC=CC=C3)C(C4(CCC5C(C5(C)C)C=C(C2=O)C)CO4)OC(=O)C)OC(=O)C

4.5 lsomeric SMILES

C[C@H]1C[C@]2([C@H]([C@H]1OC(=O)CC3=CC=CC=C3)[C@@H]([C@@]4(CC[C@H]5[C@H](C5(C)C)/C=C(\C2=O)/C)CO4)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 40 44 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 0.88247 -4.12917 0 0
M  V30 2 C 0.12672 -3.47431 0 0
M  V30 3 C -0.847292 -3.7008 0 0
M  V30 4 C -1.36369 -2.84445 0 0
M  V30 5 C -0.708829 -2.0887 0 0
M  V30 6 C 0.212295 -2.47797 0 0
M  V30 7 O 1.06864 -1.96158 0 0
M  V30 8 C 1.94403 -2.445 0 0
M  V30 9 O 1.96307 -3.44482 0 0
M  V30 10 C 2.80038 -1.9286 0 0
M  V30 11 C 3.67577 -2.41202 0 0
M  V30 12 C 4.53212 -1.89562 0 0
M  V30 13 C 5.40751 -2.37905 0 0
M  V30 14 C 5.42654 -3.37887 0 0
M  V30 15 C 4.5702 -3.89526 0 0
M  V30 16 C 3.69481 -3.41184 0 0
M  V30 17 C -0.566514 -1.09888 0 0
M  V30 18 C -0.981929 -0.189251 0 0
M  V30 19 C -1.82318 0.35139 0 0
M  V30 20 C -2.82318 0.35139 0 0
M  V30 21 C -3.66444 -0.189251 0 0
M  V30 22 C -4.07985 -1.09888 0 0
M  V30 23 C -4.65991 -0.284307 0 0
M  V30 24 C -5.23996 0.530269 0 0
M  V30 25 C -5.65538 -0.379363 0 0
M  V30 26 C -3.93754 -2.0887 0 0
M  V30 27 C -3.28268 -2.84445 0 0
M  V30 28 C -2.32318 -3.12619 0 0
M  V30 29 O -2.32318 -4.12619 0 0
M  V30 30 C -3.82332 -3.68571 0 0
M  V30 31 C -0.654861 0.75575 0 0
M  V30 32 O -0 -0 0 0
M  V30 33 O 0.423308 -0.956568 0 0
M  V30 34 C 0.79497 -0.0282005 0 0
M  V30 35 O 1.78479 0.114114 0 0
M  V30 36 C 0.176811 0.757853 0 0
M  V30 37 O -1.84821 -1.96967 0 0
M  V30 38 C -2.84805 -1.95189 0 0
M  V30 39 O -3.33257 -1.07711 0 0
M  V30 40 C -3.36337 -2.80889 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 37
M  V30 8 1 5 6
M  V30 9 1 5 17
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 11
M  V30 15 1 11 16
M  V30 16 2 11 12
M  V30 17 1 12 13
M  V30 18 2 13 14
M  V30 19 1 14 15
M  V30 20 2 15 16
M  V30 21 1 17 18
M  V30 22 1 17 33
M  V30 23 1 18 32
M  V30 24 1 18 19
M  V30 25 1 18 31
M  V30 26 1 19 20
M  V30 27 1 20 21
M  V30 28 1 21 23
M  V30 29 1 21 22
M  V30 30 1 22 23
M  V30 31 1 22 26
M  V30 32 1 23 24
M  V30 33 1 23 25
M  V30 34 2 26 27
M  V30 35 1 27 28
M  V30 36 1 27 30
M  V30 37 2 28 29
M  V30 38 1 31 32
M  V30 39 1 33 34
M  V30 40 2 34 35
M  V30 41 1 34 36
M  V30 42 1 37 38
M  V30 43 2 38 39
M  V30 44 1 38 40
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