CAS号:145-13-1-孕甾烯醇酮 - Pregnenolone-科华智慧

1. 主信息

英文名:	Pregnenolone
中文名:	孕甾烯醇酮
CAS编号:	145-13-1
化学分子式：	C₂₁H₃₂O₂
化学分子量：	316.5 g/mol
SMILES：	CC(=O)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C
来源：	羌活川芎云木香兴安柴胡圆形短指软珊瑚
结构类型：	其他甾体化合物
其它名称或标识：	5 Pregnen 3 beta ol 20 one 5-Pregnen-3-beta-ol-20-one Pregnenolone

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%	512	点击购买	-20℃	现货	-
科华智慧	5g	≥98%	40	点击购买	-20℃	现货	-
科华智慧	25g	≥98%	120	点击购买	-20℃	现货	-
科华智慧	100g	≥98%	440	点击购买	-20℃	现货	-
科华智慧	500g	≥98%	1600	点击购买	-20℃	现货	-

回顶

3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 55 58 0 1 0 0 0 0 0999 V2000 -5.5161 1.0975 0.7528 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4375 0.2684 0.9396 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2860 0.2529 0.0644 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4603 -0.9720 -0.3771 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0227 -0.9589 0.1534 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6941 0.3347 -0.3302 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1822 0.4182 0.2014 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6099 1.5013 -0.5197 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6409 -0.1122 -0.5817 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1470 1.6141 -0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3625 -2.1520 -0.0335 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7773 -1.6319 -0.3473 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7442 -2.1985 -0.3270 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8835 -0.9412 0.0999 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4229 0.3937 1.6028 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9467 1.4951 -0.6397 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2241 -2.0853 -0.1557 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2112 0.8310 1.6947 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3897 -0.9766 0.2771 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2442 1.0078 -1.2932 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8085 0.6555 -0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1156 0.2359 -0.3124 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1762 1.9225 -0.7676 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3871 -0.9562 -1.4780 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0382 -0.9812 1.2490 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7554 0.2497 -1.4277 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6320 1.4690 -1.6166 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1465 2.4090 -0.2229 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6016 0.0501 -1.6678 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1449 1.8545 1.0099 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3062 2.4747 -0.5618 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1246 -3.0407 -0.6268 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2791 -2.4268 1.0238 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4600 -1.9009 0.4652 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1646 -2.1113 -1.2543 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3921 -3.0750 0.2304 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5409 -2.3946 -1.3871 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9628 1.3120 1.8615 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4563 0.4468 2.1105 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9675 -0.4421 2.0536 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3170 1.8884 -1.4470 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1774 2.3656 -0.0113 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7802 -3.0161 -0.2415 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8351 1.8479 1.8457 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2277 0.8209 2.1027 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6124 0.1561 2.3154 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7857 -1.8728 -0.2189 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6166 -1.0848 1.3449 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7902 1.8815 -1.6689 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0082 0.3776 -2.1597 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0333 -0.0887 -0.8160 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3468 1.7092 -1.8257 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3858 2.6656 -0.6541 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1002 2.3275 -0.3445 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1255 0.5973 1.3221 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 55 1 0 0 0 0 2 21 2 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 15 1 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 4 24 1 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 5 25 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 26 1 0 0 0 0 7 14 1 0 0 0 0 7 16 1 0 0 0 0 7 18 1 0 0 0 0 8 10 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 12 1 0 0 0 0 9 21 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 17 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 17 2 0 0 0 0 14 19 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 20 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 22 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 22 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 23 1 0 0 0 0 22 51 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0

回顶

4. 国际命名与标识

4.1 IUPAC Name

1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone

4.2 InChl

InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,15-19,23H,5-12H2,1-3H3/t15-,16-,17+,18-,19-,20-,21+/m0/s1

4.3 InChlKey

ORNBQBCIOKFOEO-QGVNFLHTSA-N

4.4 Canonical SMILES

CC(=O)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C

4.5 lsomeric SMILES

CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 26 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 3.36031 -4.84453 0 0
M  V30 2 C 4.19894 -4.36003 0 0
M  V30 3 O 5.03784 -4.84405 0 0
M  V30 4 C 4.19866 -3.3915 0 0
M  V30 5 C 5.037 -2.90651 0 0
M  V30 6 C 5.03673 -1.93759 0 0
M  V30 7 C 3.35859 -1.93806 0 0
M  V30 8 C 3.35887 -2.90699 0 0
M  V30 9 C 2.51935 -3.39198 0 0
M  V30 10 C 1.67955 -2.90747 0 0
M  V30 11 C 1.67928 -1.93854 0 0
M  V30 12 C 2.5188 -1.45355 0 0
M  V30 13 C 2.51852 -0.484037 0 0
M  V30 14 C 1.67872 0.000479394 0 0
M  V30 15 C 0.839207 -0.484516 0 0
M  V30 16 C 0.839484 -1.45403 0 0
M  V30 17 C 0.000553728 -1.93902 0 0
M  V30 18 C -0.838653 -1.45451 0 0
M  V30 19 C -0.83893 -0.484995 0 0
M  V30 20 C -0 -0 0 0
M  V30 21 O -1.70517 0.0146335 0 0
M  V30 22 C 0.839769 -2.45403 0 0
M  V30 23 C 3.35915 -3.90699 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 12
M  V30 9 1 7 8
M  V30 10 1 8 9
M  V30 11 1 8 23
M  V30 12 1 9 10
M  V30 13 1 10 11
M  V30 14 1 11 16
M  V30 15 1 11 12
M  V30 16 1 12 13
M  V30 17 1 13 14
M  V30 18 2 14 15
M  V30 19 1 15 20
M  V30 20 1 15 16
M  V30 21 1 16 17
M  V30 22 1 16 22
M  V30 23 1 17 18
M  V30 24 1 18 19
M  V30 25 1 19 20
M  V30 26 1 19 21
M  V30 END BOND
M  V30 END CTAB
M  END

回顶

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

回顶

6. 相关药材

中文名称	英文名称	拉丁文名称
白鲜皮	Dictamni Cortex	-
白鲜皮	Densefruit Pittany Root-bark Equivalent plant: Dic	Dictamnus dasycarpus
柴胡	root of Chinese Thorowax	Radix Bupleuri
川芎	Chuanxiong rhizome, Szechuan lovage root	Radix chuanxiong；Rhizoma Chuanxiong
羌活	Root and rhizome of Incised Notoptergium	Radix et Rhizoma Notopterygii
石榴叶	Pomegranate Leaf	Punica granatum
新疆藁本	Vaginate Hemlockparsley	Conioselinum vaginatum
兴安柴胡	Siberia Thorowax	Bupleurum sibiricum

回顶

7. 相关靶点

基因靶点	靶点位置	参考文献
AKT1	14q32.33	25781227
CLIP1	12q24.31	23955365
CNR1	6q15	24385629
CNR1	6q15	28220044
GRIN1	9q34.3	25781227
GSK3B	3q13.33	25781227
TRPC5	Xq23	21108630
TRPM3	9q21.12-q21.13	30853321

回顶

8. 相关疾病

疾病名称	疾病类型	参考文献
Bipolar Disorder	disease	24917198
Marijuana Abuse	disease	24385629
Mental disorders	group	28220044
Psychoses, Substance-Induced	disease	28220044
Schizophrenia	disease	25781227

回顶