CAS号:1896-77-1-乙酰高根二醇 - Erythrodiol diacetate-科华智慧

1. 主信息

英文名:	Erythrodiol diacetate
中文名:	乙酰高根二醇
CAS编号:	1896-77-1
化学分子式：	C₃₄H₅₄O₄
化学分子量：	526.8 g/mol
SMILES：	CC(=O)OCC12CCC(CC1C3=CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)OC(=O)C)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)

环境要求

货期

说明

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3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 92 96 0 1 0 0 0 0 0999 V2000 6.9095 -0.0825 -0.1667 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0075 2.1326 0.1001 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3745 -2.3299 0.0969 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6351 3.6398 1.8110 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1870 0.7081 -0.3460 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1569 -0.2841 0.4000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6543 0.2069 0.6417 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1478 -0.1296 -0.7900 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2108 0.6968 -0.7468 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9027 1.3317 -1.5773 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7613 -0.8221 0.4447 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3282 1.8270 -1.3173 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2540 -1.1704 0.4834 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7625 0.9596 -0.8206 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1545 -0.0832 -0.1642 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1672 0.8009 -1.5168 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4741 -0.9009 1.6441 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5022 -1.0183 1.0979 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6054 0.2743 -1.5640 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2100 1.8931 0.5890 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9974 -1.1558 1.5039 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5043 -0.3035 -0.2864 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7583 1.2852 1.7505 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0091 -0.7794 1.0751 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8021 -1.2734 -1.7962 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4914 -2.5902 -0.0836 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6261 -0.5623 -0.2781 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9706 -3.0275 -0.1158 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7962 -1.9628 -0.8603 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1798 1.1834 0.7300 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2173 2.2336 -0.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1825 1.1550 -2.3052 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0811 -4.3636 -0.8769 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5086 -3.2537 1.3097 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6387 -1.1486 0.2752 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1570 3.3348 0.7472 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8394 -0.6617 1.0283 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0589 4.2406 -0.0353 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2865 -1.1279 -0.2918 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0590 -0.1549 -1.4316 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9825 0.6084 -2.3916 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3104 2.1633 -1.9792 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7209 2.1747 -2.2778 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3139 2.7062 -0.6685 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5462 -1.2173 1.5428 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2058 1.7944 -1.0691 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8325 0.9753 -2.5483 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5958 -0.2672 2.5256 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9552 -1.8572 1.8813 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2879 -1.8773 0.4480 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2149 -1.3205 2.1127 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2370 1.0314 -2.0462 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6475 -0.5971 -2.2264 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6526 2.4478 0.9522 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7753 1.5739 1.4680 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8126 2.6439 0.0705 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4596 -1.6516 2.3552 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3512 -1.1148 -1.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6892 2.3040 1.3662 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9912 1.1800 2.5192 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7031 1.2373 2.2969 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3109 -0.0726 1.8559 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4731 -1.7248 1.3745 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2065 -0.9309 -2.6439 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2660 -2.1037 -1.3249 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6977 -1.7043 -2.2503 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1025 -2.6568 -1.1028 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9104 -3.3163 0.5017 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2062 0.1333 -0.8986 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1010 -0.5402 0.7110 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8606 -2.2296 -0.8378 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5128 -1.9456 -1.9203 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1821 1.6020 0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5934 0.9388 1.7172 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 2.4724 -0.3151 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6222 3.1043 -0.3740 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1647 2.1365 1.0036 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2737 1.1715 -2.4091 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8068 0.3410 -2.9350 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8145 2.1003 -2.7162 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1211 -4.7058 -0.9261 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4932 -5.1478 -0.3868 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7149 -4.2682 -1.9054 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4624 -2.3523 1.9270 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9332 -4.0307 1.8259 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5551 -3.5788 1.2856 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5204 -0.0752 1.8937 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4726 -0.0628 0.3691 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4177 -1.5196 1.3829 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0458 3.7821 -0.1361 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6230 4.4365 -1.0181 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1677 5.1912 0.4945 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 35 1 0 0 0 0 2 30 1 0 0 0 0 2 36 1 0 0 0 0 3 35 2 0 0 0 0 4 36 2 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 20 1 0 0 0 0 6 7 1 0 0 0 0 6 17 1 0 0 0 0 6 39 1 0 0 0 0 7 9 1 0 0 0 0 7 18 1 0 0 0 0 7 23 1 0 0 0 0 8 11 1 0 0 0 0 8 16 1 0 0 0 0 8 25 1 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 9 40 1 0 0 0 0 10 12 1 0 0 0 0 10 41 1 0 0 0 0 10 42 1 0 0 0 0 11 13 1 0 0 0 0 11 21 2 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 15 1 0 0 0 0 13 26 1 0 0 0 0 13 45 1 0 0 0 0 14 22 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 19 1 0 0 0 0 15 27 1 0 0 0 0 15 30 1 0 0 0 0 16 19 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 21 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 24 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 21 57 1 0 0 0 0 22 24 1 0 0 0 0 22 58 1 0 0 0 0 23 59 1 0 0 0 0 23 60 1 0 0 0 0 23 61 1 0 0 0 0 24 62 1 0 0 0 0 24 63 1 0 0 0 0 25 64 1 0 0 0 0 25 65 1 0 0 0 0 25 66 1 0 0 0 0 26 28 1 0 0 0 0 26 67 1 0 0 0 0 26 68 1 0 0 0 0 27 29 1 0 0 0 0 27 69 1 0 0 0 0 27 70 1 0 0 0 0 28 29 1 0 0 0 0 28 33 1 0 0 0 0 28 34 1 0 0 0 0 29 71 1 0 0 0 0 29 72 1 0 0 0 0 30 73 1 0 0 0 0 30 74 1 0 0 0 0 31 75 1 0 0 0 0 31 76 1 0 0 0 0 31 77 1 0 0 0 0 32 78 1 0 0 0 0 32 79 1 0 0 0 0 32 80 1 0 0 0 0 33 81 1 0 0 0 0 33 82 1 0 0 0 0 33 83 1 0 0 0 0 34 84 1 0 0 0 0 34 85 1 0 0 0 0 34 86 1 0 0 0 0 35 37 1 0 0 0 0 36 38 1 0 0 0 0 37 87 1 0 0 0 0 37 88 1 0 0 0 0 37 89 1 0 0 0 0 38 90 1 0 0 0 0 38 91 1 0 0 0 0 38 92 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

[(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-acetyloxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]methyl acetate

4.2 InChl

InChI=1S/C34H54O4/c1-22(35)37-21-34-18-16-29(3,4)20-25(34)24-10-11-27-31(7)14-13-28(38-23(2)36)30(5,6)26(31)12-15-33(27,9)32(24,8)17-19-34/h10,25-28H,11-21H2,1-9H3/t25-,26-,27+,28-,31-,32+,33+,34+/m0/s1

4.3 InChlKey

DGYMSRDXTBOSQL-HYOGYQTGSA-N

4.4 Canonical SMILES

CC(=O)OCC12CCC(CC1C3=CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)OC(=O)C)C)(C)C

4.5 lsomeric SMILES

CC(=O)OC[C@@]12CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)OC(=O)C)C)C)[C@@H]1CC(CC2)(C)C)C

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 42 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 0.988218 -2.73353 0 0
M  V30 2 C 0.741164 -1.81151 0 0
M  V30 3 O 1.41613 -1.13655 0 0
M  V30 4 O -0.180856 -1.56446 0 0
M  V30 5 C -0.674966 0.27958 0 0
M  V30 6 C 2.09302e-15 0.954545 0 0
M  V30 7 C 0.826661 1.43182 0 0
M  V30 8 C 0.826661 2.38636 0 0
M  V30 9 C 3.70915e-15 2.86364 0 0
M  V30 10 C -0.826661 2.38636 0 0
M  V30 11 C -0.826661 1.43182 0 0
M  V30 12 C -1.65332 0.954545 0 0
M  V30 13 C -2.47998 1.43182 0 0
M  V30 14 C -3.30664 0.954545 0 0
M  V30 15 C -3.30664 6.25257e-15 0 0
M  V30 16 C -4.1333 -0.477273 0 0
M  V30 17 C -4.95996 9.74978e-15 0 0
M  V30 18 C -5.78662 -0.477273 0 0
M  V30 19 C -5.78662 -1.43182 0 0
M  V30 20 C -4.95996 -1.90909 0 0
M  V30 21 C -4.1333 -1.43182 0 0
M  V30 22 C -3.30664 -1.90909 0 0
M  V30 23 C -2.47998 -1.43182 0 0
M  V30 24 C -2.47998 -0.477273 0 0
M  V30 25 C -1.65332 3.39123e-15 0 0
M  V30 26 C -0.826661 -0.477273 0 0
M  V30 27 C -0 -0 0 0
M  V30 28 C -1.65332 -1.90909 0 0
M  V30 29 C -1.65332 -0.954545 0 0
M  V30 30 C -4.48269 -2.73575 0 0
M  V30 31 C -5.43724 -2.73575 0 0
M  V30 32 O -6.61328 -1.90909 0 0
M  V30 33 C -6.61328 -2.86364 0 0
M  V30 34 O -5.78662 -3.34091 0 0
M  V30 35 C -7.43995 -3.34091 0 0
M  V30 36 C -4.1333 0.477273 0 0
M  V30 37 C -0.477273 3.6903 0 0
M  V30 38 C 0.477273 3.6903 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 5
M  V30 5 1 5 6
M  V30 6 1 6 11
M  V30 7 1 6 27
M  V30 8 1 6 7
M  V30 9 1 7 8
M  V30 10 1 8 9
M  V30 11 1 9 10
M  V30 12 1 9 37
M  V30 13 1 9 38
M  V30 14 1 10 11
M  V30 15 1 11 12
M  V30 16 1 12 25
M  V30 17 2 12 13
M  V30 18 1 13 14
M  V30 19 1 14 15
M  V30 20 1 15 24
M  V30 21 1 15 16
M  V30 22 1 16 21
M  V30 23 1 16 17
M  V30 24 1 16 36
M  V30 25 1 17 18
M  V30 26 1 18 19
M  V30 27 1 19 20
M  V30 28 1 19 32
M  V30 29 1 20 21
M  V30 30 1 20 30
M  V30 31 1 20 31
M  V30 32 1 21 22
M  V30 33 1 22 23
M  V30 34 1 23 24
M  V30 35 1 24 25
M  V30 36 1 24 29
M  V30 37 1 25 26
M  V30 38 1 25 28
M  V30 39 1 26 27
M  V30 40 1 32 33
M  V30 41 2 33 34
M  V30 42 1 33 35
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)

补充中

5.2 ¹H核磁共振谱(¹H NMR)

补充中

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