CAS号:545-47-1-羽扇豆醇 - Lupeol-科华智慧

1. 主信息

英文名:	Lupeol
中文名:	羽扇豆醇
CAS编号:	545-47-1
化学分子式：	C₃₀H₅₀O
化学分子量：	426.7 g/mol
SMILES：	CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)O)C)C
来源：	山楂
结构类型：	三萜类
其它名称或标识：	lup-20(29)-en-3-ol lup-20(29)-en-3beta-ol lup-20(29)-ene-3alpha-ol lupeol lupeol, (3alpha)-isomer

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%	432	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 81 85 0 1 0 0 0 0 0999 V2000 -5.8132 1.6024 0.9021 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4748 -1.0328 0.2422 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0209 -1.0594 -0.4060 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0743 0.4210 0.0655 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9040 0.0418 0.3176 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6277 0.6170 0.3660 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3720 -0.0287 -0.1541 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9892 -1.4153 0.1497 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4214 -0.4969 -0.4021 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7096 -2.4654 -0.2708 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4159 -2.0523 -0.4560 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1606 1.4824 0.7202 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2787 1.4379 0.1982 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2123 -2.4888 -0.6230 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8937 -1.9089 -0.0799 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4203 0.9493 0.4088 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9975 -0.3725 -0.3558 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0651 2.0170 -0.1994 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4046 -1.4451 1.7436 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9673 -0.7790 -1.9480 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4246 -1.1865 -0.3422 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7676 0.2385 0.1292 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9247 0.6213 1.8835 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4525 1.1221 -0.3905 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3835 2.0340 -0.9813 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0431 -1.7967 1.6514 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3970 2.3131 -0.2029 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5588 -1.0420 -1.6443 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6382 -1.1203 0.8326 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5667 2.3733 -1.6919 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2332 3.4194 0.5376 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0214 0.6256 -1.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9218 -0.1768 1.3896 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3703 0.0967 -1.2419 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1560 -0.3422 -1.4613 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1970 -3.1953 -0.9096 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6146 -2.8506 0.7457 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0967 -3.0777 -0.2334 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3633 -1.9467 -1.5431 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1364 1.3575 1.8074 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5480 2.4915 0.5436 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3128 1.7966 -0.8361 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8470 2.1512 0.8002 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6180 -3.4842 -0.4025 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3399 -2.3510 -1.7029 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4476 -2.6590 -0.6550 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0498 -2.1654 0.9714 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2865 1.0305 1.4958 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3051 2.4178 -0.8819 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1255 2.7483 0.6175 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3826 -1.5059 2.2138 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0126 -2.4470 1.8730 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1875 -0.7625 2.3553 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9551 -0.7878 -2.4146 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4009 -1.5483 -2.4805 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5309 0.1881 -2.2019 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4693 -1.2221 -1.4380 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1375 -1.9246 0.0396 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3340 0.1822 1.0681 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4337 0.7325 -0.5828 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8692 1.1146 2.1188 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0047 -0.3779 2.3090 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1685 1.1684 2.4520 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3618 1.2159 -0.9967 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7480 3.0684 -1.0116 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1908 1.7440 -2.0217 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0530 -1.8808 2.1063 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5358 -2.7685 1.7760 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6080 -1.0784 2.2530 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6531 -0.9787 -1.6757 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2994 -2.1036 -1.7021 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1760 -0.5544 -2.5479 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4599 -2.1995 0.7775 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7260 -0.9807 0.8375 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2615 -0.7738 1.7974 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1037 2.5253 0.8051 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4318 1.8135 -2.0526 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6739 2.0022 -2.2043 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7089 3.4073 -2.0285 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2154 4.4045 0.0834 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1121 3.3677 1.6144 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 1 76 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 11 1 0 0 0 0 2 19 1 0 0 0 0 3 5 1 0 0 0 0 3 10 1 0 0 0 0 3 20 1 0 0 0 0 4 6 1 0 0 0 0 4 12 1 0 0 0 0 4 32 1 0 0 0 0 5 7 1 0 0 0 0 5 13 1 0 0 0 0 5 33 1 0 0 0 0 6 9 1 0 0 0 0 6 18 1 0 0 0 0 6 23 1 0 0 0 0 7 8 1 0 0 0 0 7 16 1 0 0 0 0 7 34 1 0 0 0 0 8 14 1 0 0 0 0 8 21 1 0 0 0 0 8 26 1 0 0 0 0 9 15 1 0 0 0 0 9 17 1 0 0 0 0 9 35 1 0 0 0 0 10 14 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 15 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 13 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 22 1 0 0 0 0 16 27 1 0 0 0 0 16 48 1 0 0 0 0 17 24 1 0 0 0 0 17 28 1 0 0 0 0 17 29 1 0 0 0 0 18 25 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 21 22 1 0 0 0 0 21 57 1 0 0 0 0 21 58 1 0 0 0 0 22 59 1 0 0 0 0 22 60 1 0 0 0 0 23 61 1 0 0 0 0 23 62 1 0 0 0 0 23 63 1 0 0 0 0 24 25 1 0 0 0 0 24 64 1 0 0 0 0 25 65 1 0 0 0 0 25 66 1 0 0 0 0 26 67 1 0 0 0 0 26 68 1 0 0 0 0 26 69 1 0 0 0 0 27 30 1 0 0 0 0 27 31 2 0 0 0 0 28 70 1 0 0 0 0 28 71 1 0 0 0 0 28 72 1 0 0 0 0 29 73 1 0 0 0 0 29 74 1 0 0 0 0 29 75 1 0 0 0 0 30 77 1 0 0 0 0 30 78 1 0 0 0 0 30 79 1 0 0 0 0 31 80 1 0 0 0 0 31 81 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol

4.2 InChl

InChI=1S/C30H50O/c1-19(2)20-11-14-27(5)17-18-29(7)21(25(20)27)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h20-25,31H,1,9-18H2,2-8H3/t20-,21+,22-,23+,24-,25+,27+,28-,29+,30+/m0/s1

4.3 InChlKey

MQYXUWHLBZFQQO-QGTGJCAVSA-N

4.4 Canonical SMILES

CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)O)C)C

4.5 lsomeric SMILES

CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)C

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 35 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 4.04153 1.84504 0 0
M  V30 2 C 3.12743 2.08969 0 0
M  V30 3 C 2.88226 3.00365 0 0
M  V30 4 C 2.45851 1.42039 0 0
M  V30 5 C 2.45878 0.474123 0 0
M  V30 6 C 1.64004 0.000468348 0 0
M  V30 7 C 0.819886 0.473655 0 0
M  V30 8 C 0.819616 1.41992 0 0
M  V30 9 C -0.000540615 1.89311 0 0
M  V30 10 C -0.000811005 2.83995 0 0
M  V30 11 C -0.820968 3.31313 0 0
M  V30 12 C -1.64085 2.83948 0 0
M  V30 13 C -2.46044 3.31267 0 0
M  V30 14 C -2.46098 4.25904 0 0
M  V30 15 C -3.28083 4.73176 0 0
M  V30 16 C -4.10014 4.2581 0 0
M  V30 17 C -4.0996 3.31173 0 0
M  V30 18 C -3.27975 2.83901 0 0
M  V30 19 C -3.27948 1.89217 0 0
M  V30 20 C -2.4599 1.41898 0 0
M  V30 21 C -1.64058 1.89264 0 0
M  V30 22 C -0.820427 1.41945 0 0
M  V30 23 C -0.820157 0.473186 0 0
M  V30 24 C -0 -0 0 0
M  V30 25 C -2.5041 0.44678 0 0
M  V30 26 C -1.64031 0.920417 0 0
M  V30 27 C -5.08083 3.31117 0 0
M  V30 28 C -4.58973 2.46168 0 0
M  V30 29 O -4.95019 4.74823 0 0
M  V30 30 C -1.61875 3.79926 0 0
M  V30 31 C 0.820164 -0.498568 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 2 4
M  V30 4 1 4 8
M  V30 5 1 4 5
M  V30 6 1 5 6
M  V30 7 1 6 7
M  V30 8 1 7 24
M  V30 9 1 7 8
M  V30 10 1 7 31
M  V30 11 1 8 9
M  V30 12 1 9 22
M  V30 13 1 9 10
M  V30 14 1 10 11
M  V30 15 1 11 12
M  V30 16 1 12 21
M  V30 17 1 12 13
M  V30 18 1 13 18
M  V30 19 1 13 14
M  V30 20 1 13 30
M  V30 21 1 14 15
M  V30 22 1 15 16
M  V30 23 1 16 17
M  V30 24 1 16 29
M  V30 25 1 17 18
M  V30 26 1 17 27
M  V30 27 1 17 28
M  V30 28 1 18 19
M  V30 29 1 19 20
M  V30 30 1 20 21
M  V30 31 1 21 22
M  V30 32 1 21 26
M  V30 33 1 22 23
M  V30 34 1 22 25
M  V30 35 1 23 24
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
霸王鞭	Royle Euphorbia Latex	Euphorbia royleana
白僵蚕	Silkworm Larva	Bombyx mori
白蔹	root of Japanese Ampelopsis	Radix Ampelopsis
白头翁	Root of Chinese Pulsatilla	Radix Pulsatillae
白药子	Radix Stephaniae Cepharanthae.	-
板蓝根	Root of Dyers Woad.	Radix Isatidis seu Baphicacanthi
北沙参	root of Coastal Glehnia	Radix Glehniae
蓖麻根	Castorbean Root	Ricinus communis
蚕茧	Silk Cocoon	Bombyx mori
蚕沙	Bombyx Mori L.	-

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7. 相关靶点

基因靶点	靶点位置	参考文献
AKR1B1	7q33	21712449
CATSPER1	11q13.1	28507119
IL6	7p15.3	21712449
KLK3	19q13.33	21712449
SGK1	6q23.2	21712449
STAT3	17q21.2	25101566
TIPARP	3q25.31	21712449
VEGFA	6p21.1	25101566

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8. 相关疾病

疾病名称	疾病类型	参考文献
Liver neoplasms	group	25101566
Prostatic Neoplasms	group	21712449

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