CAS号:75567-37-2-巨大戟醇-3-O-当归酸酯 - Ingenol 3-Angelate-科华智慧

1. 主信息

英文名:	Ingenol 3-Angelate
中文名:	巨大戟醇-3-O-当归酸酯
CAS编号:	75567-37-2
化学分子式：	C₂₅H₃₄O₆
化学分子量：	430.5 g/mol
SMILES：	CC=C(C)C(=O)OC1C(=CC23C1(C(C(=CC(C2=O)C4C(C4(C)C)CC3C)CO)O)O)C
来源：	-
结构类型：	-
其它名称或标识：	3-ingenol angelate 3-ingenyl angelate ingenol 3-angelate ingenol mebutate PEP 005

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%	2400	点击购买	-20℃	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 68 0 1 0 0 0 0 0999 V2000 -0.7410 0.1672 1.0330 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4094 -1.0345 -1.9446 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8252 -0.3222 -0.5667 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5293 -2.4550 1.9045 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9606 -4.4510 1.2058 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3396 -0.4470 1.6740 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1217 1.2311 -0.1747 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2868 2.3553 -0.7790 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0489 2.5709 0.5055 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2806 0.0704 0.1980 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7594 2.3428 -0.7250 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2305 -0.2601 -1.2332 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0276 1.2701 -1.6022 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4772 -0.8420 0.0633 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7105 -0.4912 -1.0918 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2387 2.6480 1.7570 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.4274 0.5614 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6762 -1.1210 0.9714 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3504 -1.1861 -2.2793 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2761 -2.0785 0.7721 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8475 -1.3512 -0.4864 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3554 1.5670 -3.0812 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7562 -2.0754 1.2410 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4913 -1.7613 -1.8798 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1877 -3.3065 2.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3571 -2.6735 -2.6702 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2695 0.1761 0.6241 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6682 1.6066 0.4565 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1492 2.0582 -0.8905 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5284 2.3865 1.5444 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0213 1.9787 2.8914 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0376 0.9551 -0.6834 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6622 2.8122 -1.6870 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4699 0.4543 0.7965 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3440 2.2828 0.2800 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4390 3.3348 -1.0738 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0429 1.4813 -1.4892 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4445 1.9271 1.9391 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9057 2.5482 2.6232 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7815 3.6425 1.8327 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9999 4.4740 0.7394 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9383 3.1018 1.3646 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8328 3.3866 -0.3770 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6993 -1.2052 1.3228 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0786 -1.3321 -3.2621 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2072 -2.9204 0.0705 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2473 -2.2001 0.0798 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3824 1.2853 -3.3339 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3221 1.0340 -3.7556 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2357 2.6338 -3.3011 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0699 -0.2690 1.8358 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6225 -3.4073 2.9328 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2492 -3.2828 2.2703 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3579 -2.2459 -2.7857 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4486 -3.6414 -2.1676 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9491 -2.8507 -3.6705 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2879 -1.8792 2.6500 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5030 -4.3686 0.4026 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5075 3.0927 -0.8586 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3485 2.0084 -1.6339 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9811 1.4315 -1.2280 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8100 3.4342 1.4550 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7981 2.8808 3.4728 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0899 1.4129 2.8455 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7822 1.4216 3.4459 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 51 1 0 0 0 0 2 15 2 0 0 0 0 3 21 1 0 0 0 0 3 27 1 0 0 0 0 4 20 1 0 0 0 0 4 57 1 0 0 0 0 5 25 1 0 0 0 0 5 58 1 0 0 0 0 6 27 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 32 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 33 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 10 15 1 0 0 0 0 10 18 1 0 0 0 0 10 34 1 0 0 0 0 11 13 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 19 1 0 0 0 0 13 22 1 0 0 0 0 13 37 1 0 0 0 0 14 20 1 0 0 0 0 14 21 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 23 2 0 0 0 0 18 44 1 0 0 0 0 19 24 2 0 0 0 0 19 45 1 0 0 0 0 20 23 1 0 0 0 0 20 46 1 0 0 0 0 21 24 1 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 29 61 1 0 0 0 0 30 31 1 0 0 0 0 30 62 1 0 0 0 0 31 63 1 0 0 0 0 31 64 1 0 0 0 0 31 65 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

[(1S,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] (Z)-2-methylbut-2-enoate

4.2 InChl

InChI=1S/C25H34O6/c1-7-12(2)22(29)31-21-13(3)10-24-14(4)8-17-18(23(17,5)6)16(20(24)28)9-15(11-26)19(27)25(21,24)30/h7,9-10,14,16-19,21,26-27,30H,8,11H2,1-6H3/b12-7-/t14-,16+,17-,18+,19-,21+,24+,25+/m1/s1

4.3 InChlKey

VDJHFHXMUKFKET-WDUFCVPESA-N

4.4 Canonical SMILES

CC=C(C)C(=O)OC1C(=CC23C1(C(C(=CC(C2=O)C4C(C4(C)C)CC3C)CO)O)O)C

4.5 lsomeric SMILES

C/C=C(/C)\C(=O)O[C@H]1C(=C[C@@]23[C@@]1([C@@H](C(=C[C@H](C2=O)[C@H]4[C@H](C4(C)C)C[C@H]3C)CO)O)O)C

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 34 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 5.12722 -2.76445 0 0
M  V30 2 C 4.26344 -2.32434 0 0
M  V30 3 C 4.21271 -1.35623 0 0
M  V30 4 C 5.02574 -0.828237 0 0
M  V30 5 C 3.34893 -0.916115 0 0
M  V30 6 O 3.2982 0.0519919 0 0
M  V30 7 O 2.5359 -1.44411 0 0
M  V30 8 C 1.67212 -1.00399 0 0
M  V30 9 C 1.55893 -0.289327 0 0
M  V30 10 C 0.844266 -0.176135 0 0
M  V30 11 C 0.515771 -0.820844 0 0
M  V30 12 C 1.02741 -1.33249 0 0
M  V30 13 C 1.02741 -2.05606 0 0
M  V30 14 C 0.515771 -2.56771 0 0
M  V30 15 C -0.207803 -2.56771 0 0
M  V30 16 C -0.719447 -2.05606 0 0
M  V30 17 C 0.195586 -1.73588 0 0
M  V30 18 O 1.56658 -3.10687 0 0
M  V30 19 C -1.54029 -1.54029 0 0
M  V30 20 C -1.64883 -0.576952 0 0
M  V30 21 C -2.42884 -1.15262 0 0
M  V30 22 C -3.20884 -1.72829 0 0
M  V30 23 C -3.31739 -0.764953 0 0
M  V30 24 C -0.96334 0.108542 0 0
M  V30 25 C 0 -0 0 0
M  V30 26 C 0.515771 0.820844 0 0
M  V30 27 C 0.886758 -3.46335 0 0
M  V30 28 O 0.296603 -4.23245 0 0
M  V30 29 O 1.92306 -2.42705 0 0
M  V30 30 O 0.298204 -1.97128 0 0
M  V30 31 C 2.24443 0.396167 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 12
M  V30 9 1 8 9
M  V30 10 2 9 10
M  V30 11 1 9 31
M  V30 12 1 10 11
M  V30 13 1 11 17
M  V30 14 1 11 25
M  V30 15 1 11 12
M  V30 16 1 12 13
M  V30 17 1 12 30
M  V30 18 1 13 14
M  V30 19 1 13 29
M  V30 20 2 14 15
M  V30 21 1 14 27
M  V30 22 1 15 16
M  V30 23 1 16 17
M  V30 24 1 16 19
M  V30 25 2 17 18
M  V30 26 1 19 21
M  V30 27 1 19 20
M  V30 28 1 20 21
M  V30 29 1 20 24
M  V30 30 1 21 22
M  V30 31 1 21 23
M  V30 32 1 24 25
M  V30 33 1 25 26
M  V30 34 1 27 28
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