CAS号:69926-31-4-拟人参皂苷元 - 20(S),24(R)-Ocotillol-科华智慧

1. 主信息

英文名:	20(S),24(R)-Ocotillol
中文名:	拟人参皂苷元
CAS编号:	69926-31-4
化学分子式：	C₃₀H₅₂O₅
化学分子量：	492.7 g/mol
SMILES：	CC1(C(CCC2(C1C(CC3(C2CC(C4C3(CCC4C5(CCC(O5)C(C)(C)O)C)C)O)C)O)C)O)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 87 91 0 1 0 0 0 0 0999 V2000 1.7223 -2.1143 -0.6193 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4596 2.7147 0.6190 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0235 0.8048 -0.4102 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1446 -2.2439 -0.6688 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2996 -1.6305 1.0836 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1925 1.0629 -0.3542 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2804 1.3056 0.2336 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6246 -0.4129 0.0226 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2520 0.2565 -0.3740 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1483 -0.8046 -0.2281 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0719 0.2961 0.4274 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6542 0.7498 0.0259 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2136 2.0453 0.2613 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5898 -1.4555 -0.4854 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0155 2.5984 -0.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8480 -1.1698 -0.0095 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6831 1.7240 -0.0527 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5134 2.2902 0.0121 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6320 -0.0418 0.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4121 -2.1771 0.4870 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2030 1.3005 -1.8915 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2983 1.2852 1.7995 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7734 0.2803 -0.8986 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4414 -0.9990 -1.7348 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8914 -1.5800 0.5655 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7321 -2.2862 1.2524 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9198 -1.2396 -0.8915 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3043 0.6181 1.6522 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3569 0.5190 -0.8308 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5563 0.8297 -2.3113 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4002 -1.4317 -1.1215 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0102 -0.2416 -0.3988 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3645 -0.5466 1.0504 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1256 -0.9610 1.8509 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0438 0.6549 1.7136 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5523 -0.4662 1.1161 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1884 0.3181 -1.4621 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8046 0.2856 1.4973 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8432 0.4456 1.0521 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9913 3.0735 -0.0544 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1232 2.0622 1.3527 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8577 -2.4662 -0.1579 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5899 -1.5078 -1.5797 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7024 3.4759 0.3892 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8738 2.8363 -1.2429 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9199 -1.3234 1.0726 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8878 1.8487 -1.1180 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1277 2.8432 -0.6992 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8264 2.6701 0.9940 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6251 -2.3934 1.2207 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3524 -2.9955 -0.2427 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6023 0.5781 -2.4473 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2005 1.2617 -2.3227 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8471 2.3016 -2.1488 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2391 2.1455 2.2111 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1370 0.3823 2.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3057 1.3546 2.2198 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2941 -1.6545 -1.9143 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6772 -0.0676 -2.2480 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6073 -1.4680 -2.2622 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7959 -1.7434 1.1639 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9630 -3.3507 1.3844 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6000 -1.8737 2.2604 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4246 -1.7100 -1.7464 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6510 -1.7045 0.0484 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3550 0.3138 1.7364 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8042 0.3267 2.5822 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3175 1.7084 1.6011 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4165 0.2367 -0.8189 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3232 1.6122 -0.8695 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9325 0.1422 -1.7641 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4237 -3.0023 -0.3586 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6757 0.4185 -2.8106 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5238 1.9182 -2.3800 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4119 0.5586 -2.9438 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2608 2.6608 1.5694 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7660 -2.4090 -0.7944 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6184 -1.3540 -2.1942 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8986 0.1018 -0.9419 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3287 -3.1784 -0.4729 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4428 -1.1211 2.8927 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3685 -0.1927 1.9206 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7401 -1.9451 1.5825 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9404 0.9536 1.1585 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3798 0.4025 2.7260 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3745 1.5189 1.7793 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0799 -1.3694 0.5652 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 72 1 0 0 0 0 2 17 1 0 0 0 0 2 76 1 0 0 0 0 3 23 1 0 0 0 0 3 32 1 0 0 0 0 4 25 1 0 0 0 0 4 80 1 0 0 0 0 5 33 1 0 0 0 0 5 87 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 13 1 0 0 0 0 6 21 1 0 0 0 0 7 9 1 0 0 0 0 7 15 1 0 0 0 0 7 22 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 8 36 1 0 0 0 0 9 12 1 0 0 0 0 9 16 1 0 0 0 0 9 37 1 0 0 0 0 10 11 1 0 0 0 0 10 20 1 0 0 0 0 10 24 1 0 0 0 0 11 17 1 0 0 0 0 11 19 1 0 0 0 0 11 38 1 0 0 0 0 12 18 1 0 0 0 0 12 23 1 0 0 0 0 12 39 1 0 0 0 0 13 17 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 18 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 17 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 25 1 0 0 0 0 19 28 1 0 0 0 0 19 29 1 0 0 0 0 20 26 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 23 27 1 0 0 0 0 23 30 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 25 26 1 0 0 0 0 25 61 1 0 0 0 0 26 62 1 0 0 0 0 26 63 1 0 0 0 0 27 31 1 0 0 0 0 27 64 1 0 0 0 0 27 65 1 0 0 0 0 28 66 1 0 0 0 0 28 67 1 0 0 0 0 28 68 1 0 0 0 0 29 69 1 0 0 0 0 29 70 1 0 0 0 0 29 71 1 0 0 0 0 30 73 1 0 0 0 0 30 74 1 0 0 0 0 30 75 1 0 0 0 0 31 32 1 0 0 0 0 31 77 1 0 0 0 0 31 78 1 0 0 0 0 32 33 1 0 0 0 0 32 79 1 0 0 0 0 33 34 1 0 0 0 0 33 35 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 35 84 1 0 0 0 0 35 85 1 0 0 0 0 35 86 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-17-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,12-triol

4.2 InChl

InChI=1S/C30H52O5/c1-25(2)21(33)10-12-27(5)20-15-18(31)23-17(30(8)14-11-22(35-30)26(3,4)34)9-13-28(23,6)29(20,7)16-19(32)24(25)27/h17-24,31-34H,9-16H2,1-8H3/t17-,18+,19-,20+,21-,22+,23-,24-,27+,28+,29+,30-/m0/s1

4.3 InChlKey

XIGBHUXQOPWGDK-HTGHARJWSA-N

4.4 Canonical SMILES

CC1(C(CCC2(C1C(CC3(C2CC(C4C3(CCC4C5(CCC(O5)C(C)(C)O)C)C)O)C)O)C)O)C

4.5 lsomeric SMILES

C[C@]1(CC[C@@H](O1)C(C)(C)O)[C@H]2CC[C@@]3([C@@H]2[C@@H](C[C@H]4[C@]3(C[C@@H]([C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)O)C)O)C

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 35 39 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 5.66601 1.37796 0 0
M  V30 2 C 4.83141 1.85981 0 0
M  V30 3 C 4.83115 2.78929 0 0
M  V30 4 C 4.0258 3.25426 0 0
M  V30 5 C 3.22071 2.78975 0 0
M  V30 6 C 3.22098 1.86027 0 0
M  V30 7 C 4.02633 1.3953 0 0
M  V30 8 C 4.02631 0.465336 0 0
M  V30 9 C 3.22094 0.0003385 0 0
M  V30 10 C 2.41559 0.465307 0 0
M  V30 11 C 2.41561 1.39527 0 0
M  V30 12 C 1.61075 1.85996 0 0
M  V30 13 C 0.805383 1.39496 0 0
M  V30 14 C 0.805366 0.464997 0 0
M  V30 15 C 1.61023 0.000310149 0 0
M  V30 16 C 0.805409 -1.39368 0 0
M  V30 17 C 0.000547231 -0.92899 0 0
M  V30 18 C 0 -0 0 0
M  V30 19 C -1.60906 0.92899 0 0
M  V30 20 C -2.03081 0.101254 0 0
M  V30 21 C -2.94836 0.24658 0 0
M  V30 22 C -3.09369 1.16413 0 0
M  V30 23 O -2.26595 1.58589 0 0
M  V30 24 C -3.92143 1.58589 0 0
M  V30 25 C -4.84914 1.53727 0 0
M  V30 26 C -4.34318 0.758149 0 0
M  V30 27 O -3.97005 2.5136 0 0
M  V30 28 C -0.981145 0.244338 0 0
M  V30 29 C 3.25875 -0.951465 0 0
M  V30 30 O -0.018879 1.87085 0 0
M  V30 31 C 2.41558 -0.486468 0 0
M  V30 32 O 4.85057 -0.0105519 0 0
M  V30 33 C 2.39671 2.33616 0 0
M  V30 34 O 5.65534 3.26529 0 0
M  V30 35 C 5.65581 2.33546 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 3
M  V30 4 1 2 35
M  V30 5 1 3 4
M  V30 6 1 3 34
M  V30 7 1 4 5
M  V30 8 1 5 6
M  V30 9 1 6 11
M  V30 10 1 6 7
M  V30 11 1 6 33
M  V30 12 1 7 8
M  V30 13 1 8 9
M  V30 14 1 8 32
M  V30 15 1 9 10
M  V30 16 1 10 15
M  V30 17 1 10 11
M  V30 18 1 10 31
M  V30 19 1 11 12
M  V30 20 1 12 13
M  V30 21 1 13 14
M  V30 22 1 13 30
M  V30 23 1 14 18
M  V30 24 1 14 15
M  V30 25 1 15 16
M  V30 26 1 15 29
M  V30 27 1 16 17
M  V30 28 1 17 18
M  V30 29 1 18 19
M  V30 30 1 19 23
M  V30 31 1 19 20
M  V30 32 1 19 28
M  V30 33 1 20 21
M  V30 34 1 21 22
M  V30 35 1 22 23
M  V30 36 1 22 24
M  V30 37 1 24 25
M  V30 38 1 24 26
M  V30 39 1 24 27
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