CAS号:4965-97-3-泻根甜苷元 - (3S,8S,9R,10R,13R,14S,17R)-17-[(2R)-5,6-dihydroxy-6-methylheptan-2-yl]-3-hydroxy-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one-科华智慧

1. 主信息

英文名:	(3S,8S,9R,10R,13R,14S,17R)-17-[(2R)-5,6-dihydroxy-6-methylheptan-2-yl]-3-hydroxy-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one
中文名:	泻根甜苷元
CAS编号:	4965-97-3
化学分子式：	C₃₀H₅₀O₄
化学分子量：	474.7 g/mol
SMILES：	CC(CCC(C(C)(C)O)O)C1CCC2(C1(CC(=O)C3(C2CC=C4C3CCC(C4(C)C)O)C)C)C
来源：	-
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)	购买	环境要求	货期	说明
科华智慧	5mg	HPLC≥98%	2400	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 84 87 0 1 0 0 0 0 0999 V2000 -1.9433 -2.3419 2.4202 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2088 3.5164 1.3689 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9450 -0.0676 0.4328 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5311 2.5317 -0.1925 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3131 -0.9294 -1.1521 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4979 -1.6831 -0.0370 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7683 -1.4923 -1.1819 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5088 -1.4547 0.2139 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9340 -1.1782 -0.3204 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5575 -1.2484 -2.3893 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0892 -1.3260 1.3253 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0141 -1.2037 -1.8685 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1579 -0.0524 0.5229 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5424 -1.7846 1.3939 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6524 -0.9291 -2.3108 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2981 0.6264 -1.0325 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4842 -3.2447 -0.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0845 -1.9325 0.3362 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7240 0.6826 -0.6903 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5871 -2.5743 0.1736 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2530 -0.1133 1.6121 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4984 0.2445 -1.9422 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5593 1.9523 -0.4156 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7220 1.2696 2.0645 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3933 2.3836 1.0695 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4334 -1.3284 -0.1062 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9164 -1.9196 1.8583 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0450 1.6794 -0.7424 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0870 3.1318 -1.3030 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5658 0.1716 0.2008 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9401 0.7233 -0.2103 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1682 2.2171 0.1321 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9982 2.5259 1.6224 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2810 3.1482 -0.6994 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6533 -2.5484 -1.4612 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9719 -0.1390 0.0228 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4131 -0.5397 -3.2123 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3343 -2.2439 -2.7903 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0455 -0.2567 1.5479 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4140 -1.8352 2.1473 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5556 -2.0782 -2.2469 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5290 -0.3113 -2.2412 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3697 0.5841 0.9404 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3303 -1.7180 -2.6626 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0367 -0.6651 -3.1779 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7023 1.0548 -1.1535 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8932 1.0900 -1.8253 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6661 0.9950 -0.0778 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9359 -3.6032 -1.0829 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0295 -3.7169 0.6696 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5223 -3.6691 -0.1076 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1035 -2.9791 0.0085 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1377 -3.5408 -0.0839 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0764 -2.7224 1.1421 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3695 -2.3616 -0.5618 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9061 -0.6622 2.4940 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1272 -0.6579 1.2331 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9439 0.7656 -2.7852 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7964 1.2347 2.2852 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2503 1.5198 3.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3565 2.7041 1.2358 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2347 -1.8834 0.3976 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5892 -1.4920 -1.1791 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5780 -0.9503 2.2374 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8767 -2.1326 2.3435 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2454 -2.7086 2.2027 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1743 1.3727 -1.7872 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6621 2.5732 -0.6011 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4638 0.8824 -0.1195 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0167 3.3249 -1.1642 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6246 4.0559 -1.0620 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2561 2.9430 -2.3686 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8014 0.7486 -0.3243 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4208 0.3133 1.2765 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1358 3.2285 1.4114 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0813 0.5722 -1.2879 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8097 0.2844 0.1613 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9616 2.4121 1.9530 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6345 1.8786 2.2358 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3101 3.5542 1.8410 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5614 4.1961 -0.5412 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4077 2.9535 -1.7704 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2215 3.0364 -0.4503 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6584 2.3631 -1.1420 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 25 1 0 0 0 0 2 75 1 0 0 0 0 3 31 1 0 0 0 0 3 77 1 0 0 0 0 4 32 1 0 0 0 0 4 84 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 16 1 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 6 17 1 0 0 0 0 7 8 1 0 0 0 0 7 15 1 0 0 0 0 7 35 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 8 20 1 0 0 0 0 9 12 1 0 0 0 0 9 18 1 0 0 0 0 9 36 1 0 0 0 0 10 12 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 14 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 19 1 0 0 0 0 13 21 1 0 0 0 0 13 43 1 0 0 0 0 15 22 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 18 26 1 0 0 0 0 18 27 1 0 0 0 0 18 52 1 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 21 24 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 22 58 1 0 0 0 0 23 25 1 0 0 0 0 23 28 1 0 0 0 0 23 29 1 0 0 0 0 24 25 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 25 61 1 0 0 0 0 26 30 1 0 0 0 0 26 62 1 0 0 0 0 26 63 1 0 0 0 0 27 64 1 0 0 0 0 27 65 1 0 0 0 0 27 66 1 0 0 0 0 28 67 1 0 0 0 0 28 68 1 0 0 0 0 28 69 1 0 0 0 0 29 70 1 0 0 0 0 29 71 1 0 0 0 0 29 72 1 0 0 0 0 30 31 1 0 0 0 0 30 73 1 0 0 0 0 30 74 1 0 0 0 0 31 32 1 0 0 0 0 31 76 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 33 78 1 0 0 0 0 33 79 1 0 0 0 0 33 80 1 0 0 0 0 34 81 1 0 0 0 0 34 82 1 0 0 0 0 34 83 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,13R,14S,17R)-17-[(2R)-5,6-dihydroxy-6-methylheptan-2-yl]-3-hydroxy-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one

4.2 InChl

InChI=1S/C30H50O4/c1-18(9-13-24(32)27(4,5)34)19-15-16-28(6)22-12-10-20-21(11-14-23(31)26(20,2)3)30(22,8)25(33)17-29(19,28)7/h10,18-19,21-24,31-32,34H,9,11-17H2,1-8H3/t18-,19-,21-,22+,23+,24?,28+,29-,30+/m1/s1

4.3 InChlKey

FPMQKXQOBKDVHF-ZGUWQJCPSA-N

4.4 Canonical SMILES

CC(CCC(C(C)(C)O)O)C1CCC2(C1(CC(=O)C3(C2CC=C4C3CCC(C4(C)C)O)C)C)C

4.5 lsomeric SMILES

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

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 37 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 3.38517 -4.88037 0 0
M  V30 2 C 4.23 -4.39229 0 0
M  V30 3 C 5.07512 -4.87989 0 0
M  V30 4 C 5.07539 -5.85558 0 0
M  V30 5 C 5.92051 -6.34318 0 0
M  V30 6 C 5.92078 -7.31887 0 0
M  V30 7 C 6.40887 -8.16371 0 0
M  V30 8 C 6.89647 -7.3186 0 0
M  V30 9 O 5.07595 -7.80696 0 0
M  V30 10 O 6.76534 -5.8551 0 0
M  V30 11 C 4.22973 -3.4166 0 0
M  V30 12 C 5.07427 -2.92801 0 0
M  V30 13 C 5.07399 -1.95192 0 0
M  V30 14 C 3.38344 -1.9524 0 0
M  V30 15 C 3.38372 -2.9285 0 0
M  V30 16 C 2.53799 -3.41708 0 0
M  V30 17 C 1.69198 -2.92898 0 0
M  V30 18 O 0.826099 -3.42923 0 0
M  V30 19 C 1.6917 -1.95289 0 0
M  V30 20 C 2.53743 -1.4643 0 0
M  V30 21 C 2.53715 -0.487618 0 0
M  V30 22 C 1.69114 0.000482941 0 0
M  V30 23 C 0.845416 -0.488101 0 0
M  V30 24 C 0.845695 -1.46479 0 0
M  V30 25 C 0.000557825 -1.95337 0 0
M  V30 26 C -0.844858 -1.46527 0 0
M  V30 27 C -0.845137 -0.488584 0 0
M  V30 28 C 0 -0 0 0
M  V30 29 C -0.00028557 1 0 0
M  V30 30 C -0.866025 0.5 0 0
M  V30 31 O -1.71116 0.0114161 0 0
M  V30 32 C 0.825811 -2.45312 0 0
M  V30 33 C 3.384 -3.9285 0 0
M  V30 34 C 3.38315 -0.952404 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 11
M  V30 4 1 3 4
M  V30 5 1 4 5
M  V30 6 1 5 6
M  V30 7 1 5 10
M  V30 8 1 6 7
M  V30 9 1 6 8
M  V30 10 1 6 9
M  V30 11 1 11 15
M  V30 12 1 11 12
M  V30 13 1 12 13
M  V30 14 1 13 14
M  V30 15 1 14 20
M  V30 16 1 14 15
M  V30 17 1 14 34
M  V30 18 1 15 16
M  V30 19 1 15 33
M  V30 20 1 16 17
M  V30 21 2 17 18
M  V30 22 1 17 19
M  V30 23 1 19 24
M  V30 24 1 19 20
M  V30 25 1 19 32
M  V30 26 1 20 21
M  V30 27 1 21 22
M  V30 28 2 22 23
M  V30 29 1 23 28
M  V30 30 1 23 24
M  V30 31 1 24 25
M  V30 32 1 25 26
M  V30 33 1 26 27
M  V30 34 1 27 28
M  V30 35 1 27 31
M  V30 36 1 28 29
M  V30 37 1 28 30
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