CAS号:34157-83-0-雷公藤红素 - Celastrol-科华智慧

1. 主信息

英文名:	Celastrol
中文名:	雷公藤红素
CAS编号:	34157-83-0
化学分子式：	C₂₉H₃₈O₄
化学分子量：	450.6 g/mol
SMILES：	CC1=C(C(=O)C=C2C1=CC=C3C2(CCC4(C3(CCC5(C4CC(CC5)(C)C(=O)O)C)C)C)C)O
来源：	雷公藤独子藤绿独子藤南蛇藤过山枫
结构类型：	三萜类
其它名称或标识：	3-hydroxy-24-nor-2-oxo-1(10),3,5,7-friedelatetraen-29-oic acid celastrol tripterin tripterine

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%	80	点击购买	-20℃	现货	-
科华智慧	200mg	HPLC≥98%	1920	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 71 75 0 1 0 0 0 0 0999 V2000 3.2840 -3.2831 0.2032 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7239 -2.2220 2.1721 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9887 -1.1361 0.8268 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4324 -2.8217 -0.7228 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3632 0.1935 -0.5016 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9052 0.4578 -0.8049 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5909 1.5676 -0.3364 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6402 1.5057 0.1096 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2638 2.3260 0.8485 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7358 2.6583 0.6201 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7022 -0.5763 -1.6866 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7868 -0.8095 -1.0523 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9338 1.2951 -0.1211 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3166 0.8422 1.3339 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6846 0.3366 -1.0897 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6501 -1.3673 0.1018 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7849 -0.8742 -1.4674 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1853 -0.6943 0.7602 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2812 -0.2818 0.9753 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7077 2.5066 -1.5739 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7622 2.1878 -0.7320 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0321 -0.1831 -0.4844 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6151 1.8479 0.9012 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0996 1.0914 -2.3803 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7728 -2.2456 -0.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8497 -2.3111 0.9599 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7042 0.6113 0.5582 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0068 1.5921 1.1591 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6334 -1.3108 -0.9107 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1060 0.3294 0.9280 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9550 -1.7396 -0.3963 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6946 -0.7992 0.4867 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8502 1.3066 1.8050 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8708 0.9248 -1.8017 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1656 1.7621 1.7835 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7551 3.2839 1.0212 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7829 3.5080 -0.0731 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1412 3.0693 1.5550 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1902 -1.5448 -1.8387 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8378 -0.0375 -2.6301 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1994 -1.6037 -1.5188 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4887 -0.5174 -1.8487 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5713 0.4792 2.0449 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8875 1.5982 1.8910 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1574 -1.3469 -2.3866 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8604 -1.6485 -0.6918 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3871 -1.7422 0.5368 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8135 -0.3861 1.5915 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1616 -0.6761 1.1477 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1504 0.1489 0.4629 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6880 -0.7065 1.9027 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7264 2.8517 -1.7635 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4022 2.0392 -2.5069 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0906 3.4035 -1.4393 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4683 1.4709 -1.1597 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3367 2.7487 -1.5725 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3360 2.8957 -0.1224 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1532 2.5214 1.6131 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4500 2.1072 -2.1623 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2877 1.1594 -3.1072 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9120 0.5785 -2.9107 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3838 -3.0187 -1.1621 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4809 -1.6418 -1.0686 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3401 -2.7535 0.3005 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4339 2.2109 1.9425 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2058 -1.9451 -1.6787 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7590 -3.9101 0.7448 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9377 1.2018 1.7732 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6663 2.3367 1.4776 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5284 1.2081 2.8470 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2648 -0.6533 1.6201 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 1 67 1 0 0 0 0 2 26 2 0 0 0 0 3 32 1 0 0 0 0 3 71 1 0 0 0 0 4 31 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 5 18 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 6 34 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 7 20 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 8 21 1 0 0 0 0 9 10 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 17 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 16 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 15 1 0 0 0 0 13 23 2 0 0 0 0 14 19 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 17 1 0 0 0 0 15 22 1 0 0 0 0 15 24 1 0 0 0 0 16 19 1 0 0 0 0 16 25 1 0 0 0 0 16 26 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 22 27 1 0 0 0 0 22 29 2 0 0 0 0 23 28 1 0 0 0 0 23 58 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 24 61 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 25 64 1 0 0 0 0 27 28 2 0 0 0 0 27 30 1 0 0 0 0 28 65 1 0 0 0 0 29 31 1 0 0 0 0 29 66 1 0 0 0 0 30 32 2 0 0 0 0 30 33 1 0 0 0 0 31 32 1 0 0 0 0 33 68 1 0 0 0 0 33 69 1 0 0 0 0 33 70 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid

4.2 InChl

InChI=1S/C29H38O4/c1-17-18-7-8-21-27(4,19(18)15-20(30)23(17)31)12-14-29(6)22-16-26(3,24(32)33)10-9-25(22,2)11-13-28(21,29)5/h7-8,15,22,31H,9-14,16H2,1-6H3,(H,32,33)/t22-,25-,26-,27+,28-,29+/m1/s1

4.3 InChlKey

KQJSQWZMSAGSHN-JJWQIEBTSA-N

4.4 Canonical SMILES

CC1=C(C(=O)C=C2C1=CC=C3C2(CCC4(C3(CCC5(C4CC(CC5)(C)C(=O)O)C)C)C)C)O

4.5 lsomeric SMILES

CC1=C(C(=O)C=C2C1=CC=C3[C@]2(CC[C@@]4([C@@]3(CC[C@@]5([C@H]4C[C@](CC5)(C)C(=O)O)C)C)C)C)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 37 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 6.06218 4.5 0 0
M  V30 2 C 6.06218 3.5 0 0
M  V30 3 C 6.9282 3 0 0
M  V30 4 C 6.9282 2 0 0
M  V30 5 O 7.79423 1.5 0 0
M  V30 6 C 6.06218 1.5 0 0
M  V30 7 C 5.19615 2 0 0
M  V30 8 C 5.19615 3 0 0
M  V30 9 C 4.33013 3.5 0 0
M  V30 10 C 3.4641 3 0 0
M  V30 11 C 3.4641 2 0 0
M  V30 12 C 4.33013 1.5 0 0
M  V30 13 C 4.33013 0.5 0 0
M  V30 14 C 3.4641 -2.77556e-16 0 0
M  V30 15 C 2.59808 0.5 0 0
M  V30 16 C 2.59808 1.5 0 0
M  V30 17 C 1.73205 2 0 0
M  V30 18 C 0.866025 1.5 0 0
M  V30 19 C 0.866025 0.5 0 0
M  V30 20 C 1.73205 -2.498e-16 0 0
M  V30 21 C 1.73205 -1 0 0
M  V30 22 C 0.866025 -1.5 0 0
M  V30 23 C -8.47255e-17 -1 0 0
M  V30 24 C 0 -0 0 0
M  V30 25 C 0.366025 -2.36603 0 0
M  V30 26 C 1.36603 -2.36603 0 0
M  V30 27 O 0.866025 -3.23205 0 0
M  V30 28 O 2.36603 -2.36603 0 0
M  V30 29 C 8.47255e-17 1 0 0
M  V30 30 C 2.59808 2.5 0 0
M  V30 31 C 2.59808 -0.5 0 0
M  V30 32 C 5.19615 1 0 0
M  V30 33 O 7.79423 3.5 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 8
M  V30 3 2 2 3
M  V30 4 1 3 4
M  V30 5 1 3 33
M  V30 6 2 4 5
M  V30 7 1 4 6
M  V30 8 2 6 7
M  V30 9 1 7 12
M  V30 10 1 7 8
M  V30 11 2 8 9
M  V30 12 1 9 10
M  V30 13 2 10 11
M  V30 14 1 11 16
M  V30 15 1 11 12
M  V30 16 1 12 13
M  V30 17 1 12 32
M  V30 18 1 13 14
M  V30 19 1 14 15
M  V30 20 1 15 20
M  V30 21 1 15 16
M  V30 22 1 15 31
M  V30 23 1 16 17
M  V30 24 1 16 30
M  V30 25 1 17 18
M  V30 26 1 18 19
M  V30 27 1 19 24
M  V30 28 1 19 20
M  V30 29 1 19 29
M  V30 30 1 20 21
M  V30 31 1 21 22
M  V30 32 1 22 23
M  V30 33 1 22 25
M  V30 34 1 22 26
M  V30 35 1 23 24
M  V30 36 2 26 27
M  V30 37 1 26 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
粗毛南蛇藤	Hirsute Bittersweet	Celastrus strigillosus
东北雷公藤	Radix Tripterygii regeli	-
黑曼巴	Regel Threewingnut	Tripterygium regelii
火麻仁	Hemp Seed	Semen Canbis;Fructus Canbis
昆明山海棠	Glaucousback Threewingnut	Tripterygium hypoglaucum
雷公藤	root of common htreewingnut	radix tripterygii wilfordii
美洲南蛇藤	American Bittersweet	Celastrus scandens
南蛇藤根	Oriental Bittersweet Root	Celastrus orbiculatus [Syn. Celastrus articulatus
南蛇藤果	Celastri Orbiculati Fructus	-

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7. 相关靶点

基因靶点	靶点位置	参考文献
ABCB1	7q21.12	31982489
Abcb1a	5 A1\|5 3.43 cM	31982489
AKT1	14q32.33	31053160
ALOX5	10q11.21	27597642
ANXA5	4q27	22641218
BAG3	10q26.11	24351928
BAX	19q13.33	23846217
BCL2	18q21.33	21506956
BCL2L1	20q11.21	21506956
BSG	19p13.3	29987023

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8. 相关疾病

疾病名称	疾病类型	参考文献
Acute kidney injury	disease	30268831
Alzheimer's Disease	disease	24849358
Arthritis	disease	31124139
Arthritis	disease	21501142
Arthritis, Experimental	disease	22415021
Brain Infarction	disease	29540209
Brain Ischemia	disease	29540209
Brain Neoplasms	group	24810052
Cardiomegaly	phenotype	29987023
Edema	phenotype	27597642

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