CAS号:74285-86-2-雷酚内酯 - Triptophenolide-科华智慧

1. 主信息

英文名:	Triptophenolide
中文名:	雷酚内酯
CAS编号:	74285-86-2
化学分子式：	C₂₀H₂₄O₃
化学分子量：	312.4 g/mol
SMILES：	CC(C)C1=C(C2=C(C=C1)C3(CCC4=C(C3CC2)COC4=O)C)O
来源：	-
结构类型：	-
其它名称或标识：	triptophenolide tryptophenolide

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≥99%	320	点击购买	2-8℃	现货	-
科华智慧	100mg	HPLC≥99%	1440	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 47 50 0 1 0 0 0 0 0999 V2000 -5.1276 1.0195 0.2860 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4165 2.1906 0.1261 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8143 -1.1772 0.2196 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6851 -0.5622 -0.3770 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3925 0.7142 0.2159 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3106 -1.8062 0.3389 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8506 1.9817 -0.4473 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8315 -0.4255 -0.1701 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8854 0.5843 0.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8386 -1.9215 0.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6380 2.1368 -0.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8965 -0.7133 -1.9086 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4332 0.8524 -0.1065 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4990 -0.5960 0.1809 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8575 1.6884 0.2753 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6657 -1.5581 -0.1193 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8282 0.9595 0.0401 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9358 -0.3330 0.2273 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6306 -0.1761 0.1043 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0492 -1.4345 0.0219 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1114 -0.0643 0.2571 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8721 -0.6567 -0.9436 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6171 -0.7029 1.5639 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1291 0.7843 1.2842 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0850 -1.7506 1.4133 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8669 -2.7433 -0.0162 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3729 2.8758 -0.0853 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0133 1.9588 -1.5309 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2455 -2.5666 0.9428 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0554 -2.4094 -0.8017 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7340 2.6080 0.8494 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0699 2.8265 -0.8735 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5202 -1.6823 -2.2592 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9500 -0.6510 -2.1972 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3586 0.0518 -2.4798 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7547 2.2715 1.1947 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8161 2.3476 -0.5963 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2568 -2.5604 -0.2036 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6498 -2.3392 0.0591 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4294 0.9823 0.2962 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0200 2.1887 0.8883 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7221 -1.7380 -1.0323 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9484 -0.4789 -0.8426 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5417 -0.1938 -1.8802 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1059 -0.2698 2.4309 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6917 -0.5283 1.6861 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4531 -1.7857 1.5829 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 18 1 0 0 0 0 2 17 1 0 0 0 0 2 41 1 0 0 0 0 3 18 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 12 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 24 1 0 0 0 0 6 10 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 11 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 13 2 0 0 0 0 8 16 1 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 10 14 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 13 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 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 14 18 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 20 2 0 0 0 0 16 38 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 39 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 40 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(3bR,9bS)-6-hydroxy-9b-methyl-7-propan-2-yl-3,3b,4,5,10,11-hexahydronaphtho[2,1-e][2]benzofuran-1-one

4.2 InChl

InChI=1S/C20H24O3/c1-11(2)12-4-6-16-14(18(12)21)5-7-17-15-10-23-19(22)13(15)8-9-20(16,17)3/h4,6,11,17,21H,5,7-10H2,1-3H3/t17-,20+/m0/s1

4.3 InChlKey

KPXIBWGPZSPABK-FXAWDEMLSA-N

4.4 Canonical SMILES

CC(C)C1=C(C2=C(C=C1)C3(CCC4=C(C3CC2)COC4=O)C)O

4.5 lsomeric SMILES

CC(C)C1=C(C2=C(C=C1)[C@]3(CCC4=C([C@@H]3CC2)COC4=O)C)O

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 -5.48288 4.27581 0 0
M  V30 2 C -5.87661 3.39044 0 0
M  V30 3 C -6.84023 3.28874 0 0
M  V30 4 C -5.03726 2.90632 0 0
M  V30 5 C -4.19838 3.39128 0 0
M  V30 6 C -3.35923 2.9068 0 0
M  V30 7 C -3.35895 1.93735 0 0
M  V30 8 C -4.19783 1.45238 0 0
M  V30 9 C -5.03698 1.93687 0 0
M  V30 10 C -2.51922 1.45286 0 0
M  V30 11 C -2.51894 0.484004 0 0
M  V30 12 C -1.6792 -0.00047953 0 0
M  V30 13 C -0.839739 0.484484 0 0
M  V30 14 C -0.840015 1.45334 0 0
M  V30 15 C -1.67975 1.93783 0 0
M  V30 16 C -1.68003 2.90728 0 0
M  V30 17 C -2.51977 3.39176 0 0
M  V30 18 C 0.83801 1.45382 0 0
M  V30 19 O 0.838287 0.484963 0 0
M  V30 20 C 0 -0 0 0
M  V30 21 O 0.000428355 -1 0 0
M  V30 22 C -3.38511 0.952632 0 0
M  V30 23 O -4.19867 4.39128 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 9
M  V30 5 2 4 5
M  V30 6 1 5 6
M  V30 7 1 5 23
M  V30 8 1 6 17
M  V30 9 2 6 7
M  V30 10 1 7 8
M  V30 11 1 7 10
M  V30 12 2 8 9
M  V30 13 1 10 15
M  V30 14 1 10 11
M  V30 15 1 10 22
M  V30 16 1 11 12
M  V30 17 1 12 13
M  V30 18 1 13 20
M  V30 19 2 13 14
M  V30 20 1 14 15
M  V30 21 1 14 18
M  V30 22 1 15 16
M  V30 23 1 16 17
M  V30 24 1 18 19
M  V30 25 1 19 20
M  V30 26 2 20 21
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
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

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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