CAS号:168293-13-8-3-O-乙酰基-16α-羟基-氢化松苓酸 - 3-O-Acetyl-16 alpha-hydroxytrametenolic acid-科华智慧

1. 主信息

英文名:	3-O-Acetyl-16 alpha-hydroxytrametenolic acid
中文名:	3-O-乙酰基-16α-羟基-氢化松苓酸
CAS编号:	168293-13-8
化学分子式：	C₃₂H₅₀O₅
化学分子量：	514.7 g/mol
SMILES：	CC(=CCCC(C1C(CC2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)OC(=O)C)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≥98.5%	2800	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 87 90 0 1 0 0 0 0 0999 V2000 -3.4809 -1.6962 2.1532 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1939 0.3645 -0.4573 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5108 2.9406 1.5286 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7113 3.1833 -0.7183 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7990 0.6736 1.1751 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4799 0.3982 0.0561 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6225 -0.7595 0.6773 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8087 0.2423 0.8329 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6884 0.2060 -1.2196 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7166 -0.8569 -0.0472 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5249 -1.0643 -0.8051 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3422 0.2726 -0.4704 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6282 -1.9322 0.5926 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7338 1.7156 0.2723 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0101 -1.2941 0.8741 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6898 1.6525 -0.3223 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3548 -0.9403 0.5403 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2964 -2.2398 -0.2094 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6505 -2.3288 -0.9100 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5798 1.4714 -1.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7453 0.2332 -1.4755 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2585 -0.5805 2.1842 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0218 0.9742 0.2660 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1680 0.3873 0.5384 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2862 1.6016 0.2623 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3218 0.1166 -2.7308 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3473 -2.1289 0.6437 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5070 -0.9743 1.8284 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3143 0.6744 1.0472 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7435 2.4694 0.2756 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5849 0.9711 0.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4668 0.5200 0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6525 0.1245 -0.9944 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4296 0.4751 -1.1401 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1505 -1.1208 -1.1146 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7172 -1.8354 0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1882 -1.9157 -2.3890 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6714 0.6007 1.8619 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2911 -1.1838 -1.5879 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3891 -2.7424 1.2907 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6323 -2.3629 -0.4157 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2441 2.5643 -0.1913 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6713 1.9596 1.3393 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7322 -1.6389 0.1251 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6439 2.1099 -1.3188 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3290 2.2966 0.2916 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3765 -2.7087 0.7772 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5940 -2.8629 -0.7760 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1816 -3.2203 -0.5624 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4648 -2.5292 -1.9739 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3476 1.4527 -1.8676 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0101 2.3872 -1.2767 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3974 -0.6163 -1.7023 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2213 1.1276 -1.8922 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8304 0.0805 -2.0541 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1312 -0.4698 2.8328 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2859 -1.4581 2.5554 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3863 0.2868 2.3606 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1588 0.6815 -0.7782 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5940 0.5280 1.5398 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5583 1.7504 1.0657 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9111 2.5031 0.2326 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2128 -0.0624 -3.3438 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6088 -0.6870 -2.9446 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8664 1.0487 -3.0865 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0528 -1.9774 1.4693 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8342 -3.0765 0.8359 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9331 -2.2483 -0.2741 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0114 -1.9385 1.9650 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7514 -0.1884 1.8586 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1404 -0.8337 2.7132 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3632 -0.3738 1.3521 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3475 1.2571 1.9759 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5709 -2.6643 2.1402 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6060 2.0272 -0.0495 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4704 0.8287 0.8745 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3207 3.9028 1.5274 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2517 0.5933 -1.8921 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3616 -0.4932 -1.6424 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4487 0.6019 -0.7638 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2122 1.2875 -1.8380 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2080 -2.7967 0.2152 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6199 -1.2976 1.0279 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7829 -2.0343 -0.0732 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6094 -2.8386 -2.2810 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2199 -2.1761 -2.6460 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7661 -1.3524 -3.2278 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 74 1 0 0 0 0 2 24 1 0 0 0 0 2 32 1 0 0 0 0 3 30 1 0 0 0 0 3 77 1 0 0 0 0 4 30 2 0 0 0 0 5 32 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 14 1 0 0 0 0 6 21 1 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 7 22 1 0 0 0 0 8 15 1 0 0 0 0 8 23 1 0 0 0 0 8 38 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 20 1 0 0 0 0 9 26 1 0 0 0 0 10 12 2 0 0 0 0 10 18 1 0 0 0 0 11 17 1 0 0 0 0 11 19 1 0 0 0 0 11 39 1 0 0 0 0 12 16 1 0 0 0 0 13 15 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 16 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 24 1 0 0 0 0 17 27 1 0 0 0 0 17 28 1 0 0 0 0 18 19 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 25 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 21 54 1 0 0 0 0 21 55 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 23 29 1 0 0 0 0 23 30 1 0 0 0 0 23 59 1 0 0 0 0 24 25 1 0 0 0 0 24 60 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 26 65 1 0 0 0 0 27 66 1 0 0 0 0 27 67 1 0 0 0 0 27 68 1 0 0 0 0 28 69 1 0 0 0 0 28 70 1 0 0 0 0 28 71 1 0 0 0 0 29 31 1 0 0 0 0 29 72 1 0 0 0 0 29 73 1 0 0 0 0 31 33 1 0 0 0 0 31 75 1 0 0 0 0 31 76 1 0 0 0 0 32 34 1 0 0 0 0 33 35 2 0 0 0 0 33 78 1 0 0 0 0 34 79 1 0 0 0 0 34 80 1 0 0 0 0 34 81 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 36 82 1 0 0 0 0 36 83 1 0 0 0 0 36 84 1 0 0 0 0 37 85 1 0 0 0 0 37 86 1 0 0 0 0 37 87 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(2R)-2-[(3S,10S,13R,14R,16R,17R)-3-acetyloxy-16-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoic acid

4.2 InChl

InChI=1S/C32H50O5/c1-19(2)10-9-11-21(28(35)36)27-24(34)18-32(8)23-12-13-25-29(4,5)26(37-20(3)33)15-16-30(25,6)22(23)14-17-31(27,32)7/h10,21,24-27,34H,9,11-18H2,1-8H3,(H,35,36)/t21-,24-,25?,26+,27+,30-,31-,32+/m1/s1

4.3 InChlKey

SRDNLMOBFKJOSD-COLBUHOESA-N

4.4 Canonical SMILES

CC(=CCCC(C1C(CC2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)OC(=O)C)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(CCC3=C2CCC4[C@@]3(CC[C@@H](C4(C)C)OC(=O)C)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 37 40 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 0.797978 -5.12674 0 0
M  V30 2 C 1.27567 -5.95359 0 0
M  V30 3 C 2.2306 -5.95332 0 0
M  V30 4 C 2.70782 -5.12619 0 0
M  V30 5 C 3.66274 -5.12592 0 0
M  V30 6 C 4.13997 -4.2988 0 0
M  V30 7 C 4.1397 -3.34388 0 0
M  V30 8 C 4.96626 -2.86569 0 0
M  V30 9 C 4.96599 -1.91037 0 0
M  V30 10 C 3.31142 -1.91085 0 0
M  V30 11 C 3.3117 -2.86616 0 0
M  V30 12 C 2.48397 -3.34435 0 0
M  V30 13 C 1.65597 -2.86664 0 0
M  V30 14 C 1.65569 -1.91132 0 0
M  V30 15 C 2.48342 -1.43314 0 0
M  V30 16 C 2.48315 -0.477239 0 0
M  V30 17 C 1.65515 0.000472661 0 0
M  V30 18 C 0.827421 -0.477712 0 0
M  V30 19 C 0.827694 -1.43361 0 0
M  V30 20 C 0.000545951 -1.91179 0 0
M  V30 21 C -0.826875 -1.43408 0 0
M  V30 22 C -0.827148 -0.478184 0 0
M  V30 23 C -0 -0 0 0
M  V30 24 C -0.000279492 0.978715 0 0
M  V30 25 C -0.847592 0.489357 0 0
M  V30 26 O -1.65457 -0.000472496 0 0
M  V30 27 C -2.56323 -0.295715 0 0
M  V30 28 O -3.27325 0.343589 0 0
M  V30 29 C -2.76187 -1.23026 0 0
M  V30 30 C 0.827973 -2.40973 0 0
M  V30 31 C 3.31197 -3.84229 0 0
M  V30 32 C 3.31114 -0.93472 0 0
M  V30 33 O 5.8119 -3.35326 0 0
M  V30 34 C 6.04981 -4.29825 0 0
M  V30 35 O 6.52704 -3.47113 0 0
M  V30 36 O 6.52751 -5.1251 0 0
M  V30 37 C 0.79845 -6.78071 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 37
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 34
M  V30 9 1 7 11
M  V30 10 1 7 8
M  V30 11 1 8 9
M  V30 12 1 8 33
M  V30 13 1 9 10
M  V30 14 1 10 15
M  V30 15 1 10 11
M  V30 16 1 10 32
M  V30 17 1 11 12
M  V30 18 1 11 31
M  V30 19 1 12 13
M  V30 20 1 13 14
M  V30 21 1 14 19
M  V30 22 2 14 15
M  V30 23 1 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 30
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 1 26 27
M  V30 37 2 27 28
M  V30 38 1 27 29
M  V30 39 2 34 35
M  V30 40 1 34 36
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