CAS号:176390-66-2-16α-羟基松苓新酸 - 16alpha-Hydroxydehydrotrametenolic acid-科华智慧

1. 主信息

英文名:	16alpha-Hydroxydehydrotrametenolic acid
中文名:	16α-羟基松苓新酸
CAS编号:	176390-66-2
化学分子式：	C₃₀H₄₆O₄
化学分子量：	470.7 g/mol
SMILES：	CC(=CCCC(C1C(CC2(C1(CC=C3C2=CCC4C3(CCC(C4(C)C)O)C)C)C)O)C(=O)O)C
来源：	茯苓
结构类型：	三萜类
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	10mg	HPLC≥99%	1792	点击购买	-20℃	现货	-

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3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 80 83 0 1 0 0 0 0 0999 V2000 2.9487 -2.3566 -1.2150 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8664 0.7466 -0.3863 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0833 2.8990 0.8563 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2084 2.5341 -1.3795 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7820 0.2183 0.0073 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0488 -1.0072 -0.5015 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2041 -0.1556 -0.4706 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5796 0.6204 0.3535 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8359 -2.1832 -0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4917 -0.8874 -0.0162 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3456 -0.7074 -0.0060 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2904 -1.6715 -0.1584 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0835 0.4754 -0.0611 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1886 1.4980 -0.6018 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9181 -0.6904 0.1203 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 0.6333 0.1401 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7711 0.3675 1.5658 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2713 1.7994 -0.3841 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6718 -1.9214 0.6700 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1524 -1.1340 -2.0563 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3087 1.5423 -0.3802 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2038 -1.9577 0.3764 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4673 0.5715 -0.6066 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.7793 1.8603 -0.1754 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5477 0.9328 1.8706 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4977 -1.9401 -0.6020 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4395 -0.7671 1.5708 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7364 0.1149 -0.3107 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2063 2.0993 -0.2353 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9031 0.8933 0.3035 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2229 0.3692 -0.1898 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0078 -0.5596 0.3883 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3214 -1.0418 -0.1586 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6043 -1.1949 1.6921 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2705 -0.0082 -1.5570 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6623 -3.1058 -0.5848 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6321 -2.4062 1.0349 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1703 -0.8425 -1.0887 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8381 -1.8809 0.7668 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3950 1.5798 -1.6747 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6131 2.3892 -0.1290 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3365 0.5524 1.2336 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2937 -0.4511 2.0706 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2511 1.2993 1.8808 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2394 0.3930 1.9839 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0735 1.7248 -1.4622 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8574 2.7611 -0.0567 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0986 -2.8499 0.2778 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8213 -1.9338 1.7535 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6428 -2.0772 -2.3298 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7506 -0.3323 -2.5039 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8099 -1.1223 -2.5698 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7326 2.5408 -0.4148 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7390 -2.9391 0.4121 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3252 0.4609 -1.6900 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0239 2.1006 0.8653 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1887 2.6965 -0.7573 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1329 0.1096 2.4607 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9215 1.8111 2.0751 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5286 1.1708 2.2793 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2181 -2.8698 -0.0966 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1446 -1.9992 -1.6375 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5925 -1.9230 -0.6293 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5244 -0.9286 1.5893 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2627 0.1467 2.1367 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9944 -1.6007 2.1217 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8476 -0.9399 -0.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8056 0.1642 -1.4059 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4280 -2.2591 -2.0278 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3354 0.0460 -0.8687 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8422 0.8825 1.3965 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8486 1.9512 0.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9916 3.8436 0.6083 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5558 0.7926 -1.1365 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2799 -2.1167 -0.3612 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1264 -0.8503 0.5581 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5787 -0.5346 -1.0943 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5669 -1.0161 1.9824 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2511 -0.8354 2.4993 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7181 -2.2830 1.6254 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 69 1 0 0 0 0 2 23 1 0 0 0 0 2 70 1 0 0 0 0 3 29 1 0 0 0 0 3 73 1 0 0 0 0 4 29 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 14 1 0 0 0 0 5 17 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 20 1 0 0 0 0 7 12 1 0 0 0 0 7 16 1 0 0 0 0 7 35 1 0 0 0 0 8 11 1 0 0 0 0 8 13 1 0 0 0 0 8 18 1 0 0 0 0 8 25 1 0 0 0 0 9 12 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 13 1 0 0 0 0 10 22 2 0 0 0 0 11 15 1 0 0 0 0 11 19 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 13 21 2 0 0 0 0 14 21 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 23 1 0 0 0 0 15 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 24 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 22 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 53 1 0 0 0 0 22 54 1 0 0 0 0 23 24 1 0 0 0 0 23 55 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 26 61 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 30 1 0 0 0 0 28 67 1 0 0 0 0 28 68 1 0 0 0 0 30 31 1 0 0 0 0 30 71 1 0 0 0 0 30 72 1 0 0 0 0 31 32 2 0 0 0 0 31 74 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 33 75 1 0 0 0 0 33 76 1 0 0 0 0 33 77 1 0 0 0 0 34 78 1 0 0 0 0 34 79 1 0 0 0 0 34 80 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(2R)-2-[(3S,5R,10S,13R,14R,16R,17R)-3,16-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoic acid

4.2 InChl

InChI=1S/C30H46O4/c1-18(2)9-8-10-19(26(33)34)25-22(31)17-30(7)21-11-12-23-27(3,4)24(32)14-15-28(23,5)20(21)13-16-29(25,30)6/h9,11,13,19,22-25,31-32H,8,10,12,14-17H2,1-7H3,(H,33,34)/t19-,22-,23+,24+,25+,28-,29-,30+/m1/s1

4.3 InChlKey

XSLKAKROJKMHIT-WIUKAADNSA-N

4.4 Canonical SMILES

CC(=CCCC(C1C(CC2(C1(CC=C3C2=CCC4C3(CCC(C4(C)C)O)C)C)C)O)C(=O)O)C

4.5 lsomeric SMILES

CC(=CCC[C@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CC=C3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C)O)C(=O)O)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 0.794384 -5.10365 0 0
M  V30 2 C 1.26993 -5.92678 0 0
M  V30 3 C 2.22055 -5.92651 0 0
M  V30 4 C 2.69563 -5.10311 0 0
M  V30 5 C 3.64625 -5.10284 0 0
M  V30 6 C 4.12133 -4.27944 0 0
M  V30 7 C 4.12105 -3.32882 0 0
M  V30 8 C 4.9439 -2.85279 0 0
M  V30 9 C 4.94363 -1.90177 0 0
M  V30 10 C 3.29651 -1.90224 0 0
M  V30 11 C 3.29678 -2.85326 0 0
M  V30 12 C 2.47278 -3.32929 0 0
M  V30 13 C 1.64851 -2.85373 0 0
M  V30 14 C 1.64824 -1.90271 0 0
M  V30 15 C 2.47224 -1.42668 0 0
M  V30 16 C 2.47197 -0.47509 0 0
M  V30 17 C 1.6477 0.000470533 0 0
M  V30 18 C 0.823695 -0.475561 0 0
M  V30 19 C 0.823967 -1.42715 0 0
M  V30 20 C 0.000543493 -1.90318 0 0
M  V30 21 C -0.823152 -1.42762 0 0
M  V30 22 C -0.823423 -0.476031 0 0
M  V30 23 C -0 -0 0 0
M  V30 24 C -0.000278233 0.974307 0 0
M  V30 25 C -0.843775 0.487154 0 0
M  V30 26 O -1.6672 0.0111228 0 0
M  V30 27 C 0.824245 -2.40146 0 0
M  V30 28 C 3.29706 -3.82756 0 0
M  V30 29 C 3.29623 -0.927934 0 0
M  V30 30 O 5.78796 -3.33945 0 0
M  V30 31 C 6.02257 -4.2789 0 0
M  V30 32 O 6.49764 -3.4555 0 0
M  V30 33 O 6.49811 -5.10202 0 0
M  V30 34 C 0.794854 -6.75018 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 34
M  V30 4 1 3 4
M  V30 5 1 4 5
M  V30 6 1 5 6
M  V30 7 1 6 7
M  V30 8 1 6 31
M  V30 9 1 7 11
M  V30 10 1 7 8
M  V30 11 1 8 9
M  V30 12 1 8 30
M  V30 13 1 9 10
M  V30 14 1 10 15
M  V30 15 1 10 11
M  V30 16 1 10 29
M  V30 17 1 11 12
M  V30 18 1 11 28
M  V30 19 1 12 13
M  V30 20 2 13 14
M  V30 21 1 14 19
M  V30 22 1 14 15
M  V30 23 2 15 16
M  V30 24 1 16 17
M  V30 25 1 17 18
M  V30 26 1 18 23
M  V30 27 1 18 19
M  V30 28 1 19 20
M  V30 29 1 19 27
M  V30 30 1 20 21
M  V30 31 1 21 22
M  V30 32 1 22 23
M  V30 33 1 22 26
M  V30 34 1 23 24
M  V30 35 1 23 25
M  V30 36 2 31 32
M  V30 37 1 31 33
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