CAS号:22612-27-7-罗汉松甾酮B - Podecdysone B-科华智慧

1. 主信息

英文名:	Podecdysone B
中文名:	罗汉松甾酮B
CAS编号:	22612-27-7
化学分子式：	C₂₇H₄₂O₆
化学分子量：	462.6 g/mol
SMILES：	CC12CCC3=C(C1=CCC2C(C)(C(CCC(C)(C)O)O)O)CC(=O)C4C3(CC(C(C4)O)O)C
来源：	合成化合物
结构类型：	-
其它名称或标识：	-

2. 供应商与价格

供应商	包装规格	含量	价格(元)	环境要求	货期	说明
科华智慧	20mg	HPLC≥95%	2880	-20°C	现货	-

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3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 75 78 0 1 0 0 0 0 0999 V2000 -3.0414 0.5479 1.4934 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5065 -3.3518 -0.7839 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0611 -1.0535 -1.1255 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9504 3.1706 0.2128 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1146 1.2952 -1.0501 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9904 -0.0891 -1.2980 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2654 0.0194 0.5463 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1713 -0.2028 0.8848 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5436 0.1234 -0.3319 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6566 -0.1498 0.5750 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6348 1.0207 -0.1459 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9692 0.7853 -0.0158 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3818 -1.3645 0.4565 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0788 0.9542 0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8211 -1.3599 0.9879 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8556 -0.2722 0.3319 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5460 1.5746 -0.8355 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8184 -1.6080 0.7161 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1147 0.3231 -1.4807 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0838 1.8873 -0.8770 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8370 2.2007 -0.3499 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5029 0.4334 2.0117 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3047 2.1435 0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9012 -2.0625 -0.7424 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7099 -1.0780 -1.5862 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3417 0.2036 2.3703 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0760 -0.0650 -0.6071 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7799 -1.7322 0.8093 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4339 -0.4045 0.0368 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6094 -0.1357 -0.9204 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0036 -0.3838 -0.3072 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1423 -1.8627 0.0697 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2703 0.4931 0.9184 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4133 -0.5170 -1.2198 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9768 0.9131 0.4045 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4112 -1.6980 -0.5908 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1697 -2.1329 1.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2791 -2.2851 0.6261 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8065 -1.4191 2.0826 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0426 2.2878 -0.1700 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9461 1.6515 -1.8513 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3037 -2.3681 1.3167 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8350 -1.5951 1.1363 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1455 0.3361 -1.9933 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7556 1.0391 -2.0111 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3175 2.7105 -1.4507 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7698 2.3709 -1.4305 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4142 3.0670 0.1735 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4519 0.5208 2.5462 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9570 1.4272 2.0968 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0819 -0.2914 2.5875 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8929 -2.1647 -1.1591 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7357 -1.4102 -2.6300 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4013 0.2626 2.6451 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8931 1.1807 2.5833 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8721 -0.5257 3.0406 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9376 -0.6911 -1.4983 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5150 -2.4109 -0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0897 -1.8750 1.6407 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7297 -2.0744 1.2297 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4585 -1.4539 0.3351 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5668 0.2114 0.9312 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7218 0.1406 2.0549 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5536 -3.6228 -1.7166 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5491 -0.4234 -1.6826 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4893 -0.7455 -1.8259 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5856 0.9044 -1.2691 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5755 1.3149 -1.9057 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9080 -2.5106 -0.7828 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5018 -2.1454 0.9103 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1785 -2.0889 0.3485 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1214 1.5513 0.6758 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6316 0.2357 1.7683 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3140 0.3953 1.2397 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8297 -0.6662 -2.0641 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 63 1 0 0 0 0 2 24 1 0 0 0 0 2 64 1 0 0 0 0 3 25 1 0 0 0 0 3 65 1 0 0 0 0 4 23 2 0 0 0 0 5 27 1 0 0 0 0 5 68 1 0 0 0 0 6 31 1 0 0 0 0 6 75 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 7 22 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 18 1 0 0 0 0 8 26 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 9 34 1 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 11 14 1 0 0 0 0 11 20 2 0 0 0 0 12 19 1 0 0 0 0 12 23 1 0 0 0 0 12 35 1 0 0 0 0 13 15 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 21 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 27 1 0 0 0 0 16 28 1 0 0 0 0 17 20 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 24 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 25 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 21 23 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 24 25 1 0 0 0 0 24 52 1 0 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 27 29 1 0 0 0 0 27 57 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 28 60 1 0 0 0 0 29 30 1 0 0 0 0 29 61 1 0 0 0 0 29 62 1 0 0 0 0 30 31 1 0 0 0 0 30 66 1 0 0 0 0 30 67 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 32 69 1 0 0 0 0 32 70 1 0 0 0 0 32 71 1 0 0 0 0 33 72 1 0 0 0 0 33 73 1 0 0 0 0 33 74 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(2S,3R,5R,10S,13R,17S)-2,3-dihydroxy-10,13-dimethyl-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-1,2,3,4,5,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-6-one

4.2 InChl

InChI=1S/C27H42O6/c1-24(2,32)10-9-23(31)27(5,33)22-7-6-16-15-12-19(28)18-13-20(29)21(30)14-26(18,4)17(15)8-11-25(16,22)3/h6,18,20-23,29-33H,7-14H2,1-5H3/t18-,20+,21-,22-,23+,25-,26+,27+/m0/s1

4.3 InChlKey

AEFMTBQZWMUASH-IILZZRPCSA-N

4.4 Canonical SMILES

CC12CCC3=C(C1=CCC2C(C)(C(CCC(C)(C)O)O)O)CC(=O)C4C3(CC(C(C4)O)O)C

4.5 lsomeric SMILES

C[C@]12CCC3=C(C1=CC[C@@H]2[C@](C)([C@@H](CCC(C)(C)O)O)O)CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 36 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 3.38529 -3.94215 0 0
M  V30 2 C 3.385 -2.92961 0 0
M  V30 3 C 2.53895 -3.41838 0 0
M  V30 4 C 1.69262 -2.93009 0 0
M  V30 5 C 1.69235 -1.95363 0 0
M  V30 6 C 2.5384 -1.46486 0 0
M  V30 7 C 3.38472 -1.95315 0 0
M  V30 8 C 5.07592 -1.95266 0 0
M  V30 9 C 5.0762 -2.92913 0 0
M  V30 10 C 4.23133 -3.4179 0 0
M  V30 11 C 4.23161 -4.39396 0 0
M  V30 12 C 4.62887 -5.28552 0 0
M  V30 13 C 3.34005 -4.79121 0 0
M  V30 14 C 2.55024 -4.21772 0 0
M  V30 15 C 1.65867 -4.61498 0 0
M  V30 16 C 1.55693 -5.58572 0 0
M  V30 17 C 1.95418 -6.47728 0 0
M  V30 18 C 2.52767 -5.68747 0 0
M  V30 19 O 0.665363 -5.98297 0 0
M  V30 20 O 3.2383 -5.76195 0 0
M  V30 21 O 5.20235 -4.49571 0 0
M  V30 22 C 2.53812 -0.487803 0 0
M  V30 23 C 1.69179 0.000483124 0 0
M  V30 24 O 1.6915 1.00048 0 0
M  V30 25 C 0.845737 -0.488287 0 0
M  V30 26 C 0.846016 -1.46534 0 0
M  V30 27 C 0.000558036 -1.95411 0 0
M  V30 28 C -0.845179 -1.46583 0 0
M  V30 29 C -0.845458 -0.48877 0 0
M  V30 30 C -0 -0 0 0
M  V30 31 O -1.7117 0.0108595 0 0
M  V30 32 O -1.71113 -1.96595 0 0
M  V30 33 C 0.846302 -2.46534 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 7
M  V30 3 1 2 10
M  V30 4 1 2 3
M  V30 5 1 3 4
M  V30 6 1 4 5
M  V30 7 1 5 26
M  V30 8 2 5 6
M  V30 9 1 6 7
M  V30 10 1 6 22
M  V30 11 2 7 8
M  V30 12 1 8 9
M  V30 13 1 9 10
M  V30 14 1 10 11
M  V30 15 1 11 12
M  V30 16 1 11 13
M  V30 17 1 11 21
M  V30 18 1 13 14
M  V30 19 1 13 20
M  V30 20 1 14 15
M  V30 21 1 15 16
M  V30 22 1 16 17
M  V30 23 1 16 18
M  V30 24 1 16 19
M  V30 25 1 22 23
M  V30 26 2 23 24
M  V30 27 1 23 25
M  V30 28 1 25 30
M  V30 29 1 25 26
M  V30 30 1 26 27
M  V30 31 1 26 33
M  V30 32 1 27 28
M  V30 33 1 28 29
M  V30 34 1 28 32
M  V30 35 1 29 30
M  V30 36 1 29 31
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
石蒜	Shorttube Lycoris Equivalent plant: Lycoris chinen	Lycoris radiata [Syn. Amaryllis radiata]

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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