CAS号:514-39-6-杠柳苷元;杠柳毒苷元;无杠柳毒苷苷元

1. 主信息

英文名:	Periplogenin
中文名:	杠柳苷元;杠柳毒苷元;无杠柳毒苷苷元
CAS编号:	514-39-6
化学分子式：	C₂₃H₃₄O₅
化学分子量：	390.5 g/mol
SMILES：	CC12CCC(CC1(CCC3C2CCC4(C3(CCC4C5=CC(=O)OC5)O)C)O)O
来源：	黑龙骨杠柳暗消藤青蛇藤
结构类型：	强心苷及其苷元
其它名称或标识：	3 beta,5,14-trihydroxy-5 beta-card-20(22)-enolide 5 beta-hydroxydigitoxigenin periplogenin

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%	830	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 62 66 0 1 0 0 0 0 0999 V2000 1.6861 -1.5021 0.3663 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7501 -1.3015 1.0938 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1495 -0.0197 -0.9733 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1097 0.4225 0.5023 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4654 -1.8220 0.1396 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8528 -0.4360 -0.1109 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5683 -0.6226 0.4929 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5289 0.5647 0.2004 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5011 0.9382 0.2105 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9627 0.3534 0.8373 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5500 -1.0222 0.3550 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8600 1.8957 0.5966 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4943 2.0834 -0.0851 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6745 1.0317 -0.8175 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1865 -1.9664 0.0636 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9132 -0.5017 -1.6466 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5790 -2.1815 0.6421 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1743 0.2685 -2.0588 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9565 1.4847 0.4297 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9319 -0.9974 -1.1498 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9817 1.0674 1.6701 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8881 0.4009 2.3897 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2992 1.5049 -1.0595 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8517 0.1656 -1.5334 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9988 0.4751 -0.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0283 1.3256 0.2493 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4160 -0.7833 -0.4927 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7663 -0.8259 0.0705 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4276 -0.6883 1.5801 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6618 0.6066 -0.8865 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7319 1.9622 1.6809 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4912 2.7407 0.3040 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3217 2.1822 -1.1644 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9226 3.0433 0.2316 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8486 2.0778 -1.1042 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5575 -2.7992 0.3980 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2327 -2.0365 -1.0283 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0444 -0.0293 -2.1158 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9667 -1.5286 -2.0253 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9956 -3.1192 0.2513 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5031 -2.3447 1.7249 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9064 -0.3901 -2.5366 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8958 0.9922 -2.8367 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5648 2.4671 0.7152 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8902 1.3854 0.9990 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4511 -1.9339 -1.3930 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0373 -0.9482 -1.7789 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7033 0.2919 1.9450 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4477 2.0431 1.8453 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1516 0.9726 2.3771 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2018 -0.3423 2.8026 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5639 1.3842 2.7459 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8684 0.2203 2.8452 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0387 2.2962 -1.2329 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4116 1.7691 -1.6446 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9744 0.1803 -2.6222 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4314 -2.3272 -0.0782 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4380 -0.6676 0.8356 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3782 2.1163 -0.4209 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7078 1.7618 1.1979 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9185 -1.6427 -0.9065 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7088 0.7165 -1.2744 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 57 1 0 0 0 0 2 11 1 0 0 0 0 2 58 1 0 0 0 0 3 24 1 0 0 0 0 3 62 1 0 0 0 0 4 26 1 0 0 0 0 4 28 1 0 0 0 0 5 28 2 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 16 1 0 0 0 0 7 8 1 0 0 0 0 7 15 1 0 0 0 0 7 29 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 30 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 9 21 1 0 0 0 0 10 11 1 0 0 0 0 10 19 1 0 0 0 0 10 22 1 0 0 0 0 11 17 1 0 0 0 0 11 20 1 0 0 0 0 12 13 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 18 1 0 0 0 0 14 25 1 0 0 0 0 14 35 1 0 0 0 0 15 17 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 18 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 23 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 24 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 24 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 24 56 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 26 59 1 0 0 0 0 26 60 1 0 0 0 0 27 28 1 0 0 0 0 27 61 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

3-[(3S,5S,8R,9S,10R,13R,14S,17R)-3,5,14-trihydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one

4.2 InChl

InChI=1S/C23H34O5/c1-20-7-3-15(24)12-22(20,26)9-5-18-17(20)4-8-21(2)16(6-10-23(18,21)27)14-11-19(25)28-13-14/h11,15-18,24,26-27H,3-10,12-13H2,1-2H3/t15-,16+,17-,18+,20+,21+,22-,23-/m0/s1

4.3 InChlKey

QJPCKAJTLHDNCS-FBAXFMHRSA-N

4.4 Canonical SMILES

CC12CCC(CC1(CCC3C2CCC4(C3(CCC4C5=CC(=O)OC5)O)C)O)O

4.5 lsomeric SMILES

C[C@]12CC[C@@H](C[C@]1(CC[C@@H]3[C@@H]2CC[C@]4([C@@]3(CC[C@@H]4C5=CC(=O)OC5)O)C)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 32 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 2.49875 2.45241 0 0
M  V30 2 C 3.37264 1.94787 0 0
M  V30 3 C 3.37237 2.92111 0 0
M  V30 4 C 4.21536 3.40749 0 0
M  V30 5 C 5.05863 2.92063 0 0
M  V30 6 C 5.05891 1.94738 0 0
M  V30 7 C 4.21591 1.461 0 0
M  V30 8 C 4.2159 0.487247 0 0
M  V30 9 C 3.37261 0.000354439 0 0
M  V30 10 C 2.52934 0.487217 0 0
M  V30 11 C 2.52935 1.46097 0 0
M  V30 12 C 1.68659 1.94754 0 0
M  V30 13 C 0.843306 1.46065 0 0
M  V30 14 C 0.843289 0.486893 0 0
M  V30 15 C 1.68605 0.000324754 0 0
M  V30 16 C 0.843333 -1.4593 0 0
M  V30 17 C 0.000572998 -0.972734 0 0
M  V30 18 C 0 -0 0 0
M  V30 19 C -0.842412 0.486367 0 0
M  V30 20 C -1.4933 -0.236515 0 0
M  V30 21 C -2.38193 0.159131 0 0
M  V30 22 O -3.22435 -0.327236 0 0
M  V30 23 O -2.28026 1.12654 0 0
M  V30 24 C -1.32878 1.32878 0 0
M  V30 25 O 2.55207 -0.499675 0 0
M  V30 26 C -0.0227368 0.986893 0 0
M  V30 27 O 5.08194 0.961003 0 0
M  V30 28 O 5.92458 3.42075 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 11
M  V30 4 1 2 3
M  V30 5 1 3 4
M  V30 6 1 4 5
M  V30 7 1 5 6
M  V30 8 1 5 28
M  V30 9 1 6 7
M  V30 10 1 7 8
M  V30 11 1 7 27
M  V30 12 1 8 9
M  V30 13 1 9 10
M  V30 14 1 10 15
M  V30 15 1 10 11
M  V30 16 1 11 12
M  V30 17 1 12 13
M  V30 18 1 13 14
M  V30 19 1 14 18
M  V30 20 1 14 15
M  V30 21 1 14 26
M  V30 22 1 15 16
M  V30 23 1 15 25
M  V30 24 1 16 17
M  V30 25 1 17 18
M  V30 26 1 18 19
M  V30 27 1 19 24
M  V30 28 2 19 20
M  V30 29 1 20 21
M  V30 30 2 21 22
M  V30 31 1 21 23
M  V30 32 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
见血封喉	Common Antiaris	Antiaris toxicaria [Syn. Ambora toxicaria]
青蛇藤	Greensnake vine	Periploca calophylla
香加皮	Cortex Periplocae Radicis	-

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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