CAS号:84745-94-8-青阳参苷元 - Cynanchagenin-科华智慧

1. 主信息

英文名:	Cynanchagenin
中文名:	青阳参苷元
CAS编号:	84745-94-8
化学分子式：	C₂₈H₃₆O₈
化学分子量：	500.6 g/mol
SMILES：	CC(=O)C1(CCC2(C1(C(CC3C2(CC=C4C3(CCC(C4)O)C)O)OC(=O)C5=CC=C(C=C5)O)C)O)O
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	5mg	HPLC≥97%	153	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 72 76 0 1 0 0 0 0 0999 V2000 1.3841 -3.5384 -0.8459 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3062 -1.2403 -1.9706 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7485 0.1696 -0.1386 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3375 -4.0771 -0.2482 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7669 -1.8367 1.8691 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6862 3.4948 0.5434 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7790 1.4075 1.8020 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2895 2.8892 -1.0682 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1522 -2.3124 -0.1324 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3143 -1.8126 -0.3684 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2685 -1.2954 -0.5345 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0289 0.1202 0.0548 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4733 -0.3710 0.2135 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1315 -2.8574 0.4625 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1499 1.1791 -0.3294 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6037 0.6028 -0.2734 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1514 -2.7051 1.3626 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2808 -3.1408 1.7058 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6700 -1.8125 -0.1443 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7807 -1.8586 -1.8429 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5449 0.5466 -0.3031 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1126 2.3194 0.7390 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7489 -0.7778 -0.2122 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9221 1.8060 -1.7278 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5248 -2.4383 0.8238 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7263 1.4887 -0.3478 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2874 3.2958 0.6639 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6249 2.5640 0.7302 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6127 -2.7902 -0.1546 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2832 1.0473 0.7497 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6017 1.5333 0.2701 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3281 2.4470 1.0339 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1145 1.0755 -0.9435 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5673 2.9026 0.5841 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3537 1.5309 -1.3933 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0801 2.4444 -0.6295 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0754 0.0122 1.1477 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3920 -0.4309 1.3065 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4789 0.7535 -1.3520 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4256 1.5852 0.1775 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4217 -1.8656 2.0106 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8472 -3.5223 1.5845 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2885 -4.2043 1.9720 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6067 -2.5895 2.5946 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9663 -2.6368 -0.8057 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6772 -2.2001 0.8800 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7141 -2.8626 -2.2736 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1579 -1.2124 -2.4687 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8041 -1.5022 -1.9738 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1106 1.8801 1.7461 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1828 2.8938 0.6531 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7666 -1.1593 -0.1693 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2183 -3.9279 -0.5361 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8737 1.0641 -2.5269 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7179 2.5042 -2.0075 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9931 2.3856 -1.7576 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1875 -0.9620 -2.2672 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6764 0.9532 -0.2219 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7975 1.9521 -1.3396 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2318 3.9011 -0.2490 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2221 4.0148 1.4900 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6654 -4.7486 0.3744 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7518 2.1073 1.7196 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9552 -3.8109 0.0366 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3009 -2.7005 -1.1927 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4552 -2.1079 -0.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6099 4.1695 1.2394 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9461 2.8156 1.9821 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5841 0.3647 -1.5704 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1287 3.6142 1.1834 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7427 1.1665 -2.3404 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4882 2.4696 -1.9230 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 53 1 0 0 0 0 2 11 1 0 0 0 0 2 57 1 0 0 0 0 3 13 1 0 0 0 0 3 30 1 0 0 0 0 4 14 1 0 0 0 0 4 62 1 0 0 0 0 5 25 2 0 0 0 0 6 28 1 0 0 0 0 6 67 1 0 0 0 0 7 30 2 0 0 0 0 8 36 1 0 0 0 0 8 72 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 17 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 10 20 1 0 0 0 0 11 12 1 0 0 0 0 11 19 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 12 37 1 0 0 0 0 13 16 1 0 0 0 0 13 38 1 0 0 0 0 14 18 1 0 0 0 0 14 25 1 0 0 0 0 15 21 1 0 0 0 0 15 22 1 0 0 0 0 15 24 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 18 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 23 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 23 2 0 0 0 0 21 26 1 0 0 0 0 22 27 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 52 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 25 29 1 0 0 0 0 26 28 1 0 0 0 0 26 58 1 0 0 0 0 26 59 1 0 0 0 0 27 28 1 0 0 0 0 27 60 1 0 0 0 0 27 61 1 0 0 0 0 28 63 1 0 0 0 0 29 64 1 0 0 0 0 29 65 1 0 0 0 0 29 66 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 32 34 1 0 0 0 0 32 68 1 0 0 0 0 33 35 2 0 0 0 0 33 69 1 0 0 0 0 34 36 2 0 0 0 0 34 70 1 0 0 0 0 35 36 1 0 0 0 0 35 71 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

[(3S,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-3,8,14,17-tetrahydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] 4-hydroxybenzoate

4.2 InChl

InChI=1S/C28H36O8/c1-16(29)26(33)12-13-28(35)25(26,3)22(36-23(32)17-4-6-19(30)7-5-17)15-21-24(2)10-9-20(31)14-18(24)8-11-27(21,28)34/h4-8,20-22,30-31,33-35H,9-15H2,1-3H3/t20-,21+,22+,24-,25+,26+,27-,28+/m0/s1

4.3 InChlKey

IMRGSWAJVVVYOW-ZCARJHNXSA-N

4.4 Canonical SMILES

CC(=O)C1(CCC2(C1(C(CC3C2(CC=C4C3(CCC(C4)O)C)O)OC(=O)C5=CC=C(C=C5)O)C)O)O

4.5 lsomeric SMILES

CC(=O)[C@@]1(CC[C@]2([C@@]1([C@@H](C[C@H]3[C@]2(CC=C4[C@@]3(CC[C@@H](C4)O)C)O)OC(=O)C5=CC=C(C=C5)O)C)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 40 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 5.78356 0.47854 0 0
M  V30 2 C 5.78356 1.43186 0 0
M  V30 3 O 6.60916 1.90853 0 0
M  V30 4 C 4.95796 1.90853 0 0
M  V30 5 C 4.9574 2.86185 0 0
M  V30 6 C 4.13146 3.33871 0 0
M  V30 7 C 3.30556 1.90821 0 0
M  V30 8 C 4.1315 1.43135 0 0
M  V30 9 C 4.13148 0.477023 0 0
M  V30 10 C 3.30502 -0.000153509 0 0
M  V30 11 C 2.47908 0.476705 0 0
M  V30 12 C 2.47909 1.43103 0 0
M  V30 13 C 1.65265 1.90818 0 0
M  V30 14 C 0.826189 1.431 0 0
M  V30 15 C 0.826172 0.476676 0 0
M  V30 16 C 1.65262 -0.000471783 0 0
M  V30 17 C 1.65289 -0.954296 0 0
M  V30 18 C 0.826717 -1.43097 0 0
M  V30 19 C 0.000272384 -0.953824 0 0
M  V30 20 C 0 -0 0 0
M  V30 21 O -0.852091 -1.4461 0 0
M  V30 22 C 2.50505 -0.492625 0 0
M  V30 23 O 2.47913 3.39964 0 0
M  V30 24 O 4.95795 -0.000138963 0 0
M  V30 25 C 4.90801 -0.953156 0 0
M  V30 26 O 4.0577 -1.38641 0 0
M  V30 27 C 5.70837 -1.47292 0 0
M  V30 28 C 6.55868 -1.03966 0 0
M  V30 29 C 7.35904 -1.55943 0 0
M  V30 30 C 7.3091 -2.51244 0 0
M  V30 31 C 6.45879 -2.9457 0 0
M  V30 32 C 5.65843 -2.42594 0 0
M  V30 33 O 8.10946 -3.03221 0 0
M  V30 34 C 4.97621 0.943652 0 0
M  V30 35 O 2.46084 2.3959 0 0
M  V30 36 O 5.80267 2.39624 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 4 36
M  V30 7 1 5 6
M  V30 8 1 6 7
M  V30 9 1 7 12
M  V30 10 1 7 8
M  V30 11 1 7 35
M  V30 12 1 8 9
M  V30 13 1 8 34
M  V30 14 1 9 10
M  V30 15 1 9 24
M  V30 16 1 10 11
M  V30 17 1 11 16
M  V30 18 1 11 12
M  V30 19 1 12 13
M  V30 20 1 12 23
M  V30 21 1 13 14
M  V30 22 2 14 15
M  V30 23 1 15 20
M  V30 24 1 15 16
M  V30 25 1 16 17
M  V30 26 1 16 22
M  V30 27 1 17 18
M  V30 28 1 18 19
M  V30 29 1 19 20
M  V30 30 1 19 21
M  V30 31 1 24 25
M  V30 32 2 25 26
M  V30 33 1 25 27
M  V30 34 1 27 32
M  V30 35 2 27 28
M  V30 36 1 28 29
M  V30 37 2 29 30
M  V30 38 1 30 31
M  V30 39 1 30 33
M  V30 40 2 31 32
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

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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