CAS号:30220-46-3-巨大戟醇 - Ingenol-科华智慧

1. 主信息

英文名:	Ingenol
中文名:	巨大戟醇
CAS编号:	30220-46-3
化学分子式：	C₂₀H₂₈O₅
化学分子量：	348.4 g/mol
SMILES：	CC1CC2C(C2(C)C)C3C=C(C(C4(C1(C3=O)C=C(C4O)C)O)O)CO
来源：	狼毒大戟续随子甘遂
结构类型：	二萜类
其它名称或标识：	ingenol

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%	230	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 53 56 0 1 0 0 0 0 0999 V2000 0.5014 0.2558 -2.0147 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2620 -0.1173 2.4027 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2669 -1.8418 -1.6098 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3824 2.1427 -1.8052 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2763 -3.7830 1.0176 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6396 -0.4290 0.6640 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8959 1.0156 0.2479 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6896 -0.1118 -0.3654 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2602 -0.8531 0.3313 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9177 1.7837 -0.6405 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4593 0.9913 0.3768 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5359 2.1662 -0.0082 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2099 0.2050 -0.7803 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3248 -0.0108 1.1798 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3706 -0.4585 -1.7821 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1269 -0.3330 -0.0331 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6911 -2.2117 0.3999 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6520 1.4833 1.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5922 -1.3253 -0.4476 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5335 1.0162 -0.9512 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8065 3.1194 1.1755 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5931 -2.4152 0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7738 1.5168 0.4374 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1709 -3.8055 0.1391 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1092 2.0002 0.8725 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9572 -0.7312 1.6549 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3824 1.6567 0.9736 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1019 -0.6069 -0.7065 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7231 1.3155 -1.6039 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4306 2.7176 -0.9114 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0340 2.7812 -0.7657 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3349 -0.5471 -2.1029 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8179 -1.4318 -2.0227 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8440 0.2719 -2.4501 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7723 0.2581 -0.6914 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3954 -1.3889 -0.1440 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3511 -0.0404 0.9986 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3189 -3.0295 0.7381 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5988 1.8195 2.1946 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3444 -1.2868 0.3534 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3630 0.4142 -1.3280 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2179 2.5874 2.0391 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1068 3.6327 1.4924 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5195 3.9017 0.8922 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4942 1.1768 -2.3245 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5051 -4.1669 -0.8384 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4456 -4.5324 0.5205 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0955 2.3402 1.9131 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4346 2.8385 0.2487 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8492 1.1981 0.7902 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2199 -1.6923 -1.4908 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0068 2.8875 -1.3077 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9564 -3.5028 1.8924 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 45 1 0 0 0 0 2 14 2 0 0 0 0 3 19 1 0 0 0 0 3 51 1 0 0 0 0 4 20 1 0 0 0 0 4 52 1 0 0 0 0 5 24 1 0 0 0 0 5 53 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 26 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 27 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 9 14 1 0 0 0 0 9 17 1 0 0 0 0 9 28 1 0 0 0 0 10 12 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 18 1 0 0 0 0 12 21 1 0 0 0 0 12 31 1 0 0 0 0 13 19 1 0 0 0 0 13 20 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 22 2 0 0 0 0 17 38 1 0 0 0 0 18 23 2 0 0 0 0 18 39 1 0 0 0 0 19 22 1 0 0 0 0 19 40 1 0 0 0 0 20 23 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(1S,4S,5R,6R,9S,10R,12R,14R)-4,5,6-trihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one

4.2 InChl

InChI=1S/C20H28O5/c1-9-7-19-10(2)5-13-14(18(13,3)4)12(17(19)24)6-11(8-21)16(23)20(19,25)15(9)22/h6-7,10,12-16,21-23,25H,5,8H2,1-4H3/t10-,12+,13-,14+,15+,16-,19+,20-/m1/s1

4.3 InChlKey

VEBVPUXQAPLADL-POYOOMFHSA-N

4.4 Canonical SMILES

CC1CC2C(C2(C)C)C3C=C(C(C4(C1(C3=O)C=C(C4O)C)O)O)CO

4.5 lsomeric SMILES

C[C@@H]1C[C@@H]2[C@@H](C2(C)C)[C@@H]3C=C([C@H]([C@]4([C@@]1(C3=O)C=C([C@@H]4O)C)O)O)CO

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 28 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 1.14817 -1.81192 0 0
M  V30 2 C 1.66028 -0.996884 0 0
M  V30 3 C 2.6168 -1.10466 0 0
M  V30 4 C 3.29744 -0.424017 0 0
M  V30 5 C 3.18967 0.532502 0 0
M  V30 6 C 4.07193 0.147577 0 0
M  V30 7 C 4.95418 -0.237347 0 0
M  V30 8 C 4.84641 0.719171 0 0
M  V30 9 C 2.37464 1.04462 0 0
M  V30 10 C 1.86662 1.55264 0 0
M  V30 11 C 1.14817 1.55264 0 0
M  V30 12 C 0.640144 1.04462 0 0
M  V30 13 C 0.640144 0.32617 0 0
M  V30 14 C 1.14817 -0.181852 0 0
M  V30 15 C 1.46608 0.726703 0 0
M  V30 16 O 0.104801 2.08798 0 0
M  V30 17 C 0.821996 -0.821996 0 0
M  V30 18 C 0.11239 -0.709605 0 0
M  V30 19 C 0 0 0 0
M  V30 20 O -0.857657 0.436998 0 0
M  V30 21 C -0.56825 -1.39025 0 0
M  V30 22 O 1.36419 0.96044 0 0
M  V30 23 O -0.249156 1.41298 0 0
M  V30 24 C 0.779806 2.44194 0 0
M  V30 25 O 1.36578 3.2056 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 14
M  V30 3 1 2 3
M  V30 4 1 3 4
M  V30 5 1 4 6
M  V30 6 1 4 5
M  V30 7 1 5 6
M  V30 8 1 5 9
M  V30 9 1 6 7
M  V30 10 1 6 8
M  V30 11 1 9 15
M  V30 12 1 9 10
M  V30 13 2 10 11
M  V30 14 1 11 12
M  V30 15 1 11 24
M  V30 16 1 12 13
M  V30 17 1 12 23
M  V30 18 1 13 19
M  V30 19 1 13 14
M  V30 20 1 13 22
M  V30 21 1 14 15
M  V30 22 1 14 17
M  V30 23 2 15 16
M  V30 24 2 17 18
M  V30 25 1 18 19
M  V30 26 1 18 21
M  V30 27 1 19 20
M  V30 28 1 24 25
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