CAS号:545-48-2-高根二醇 - Erythrodiol-科华智慧

1. 主信息

英文名:	Erythrodiol
中文名:	高根二醇
CAS编号:	545-48-2
化学分子式：	C₃₀H₅₀O₂
化学分子量：	442.7 g/mol
SMILES：	CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1)C)CO)C
来源：	-
结构类型：	-
其它名称或标识：	erythrodiol olean-12-ene-3beta,28-diol

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%	1280	点击购买	2-8℃	现货	-
科华智慧	20mg	HPLC≥98%	2560	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 82 86 0 1 0 0 0 0 0999 V2000 7.0261 -1.3307 -0.3783 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1511 3.1317 1.0880 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6255 0.8444 0.0093 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3586 -0.4903 0.4130 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9245 -0.4021 0.6983 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8541 0.4517 -0.5714 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5803 0.3203 -0.5368 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4643 1.6170 -1.0474 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6077 -0.4080 0.4648 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1404 -0.4389 0.4872 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9609 1.7192 -0.7396 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1529 0.2682 -0.6188 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7861 0.9442 0.2000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6487 1.7332 -0.9704 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5533 -1.2669 1.4822 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4906 -1.8522 0.7676 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1655 1.5467 -1.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4835 1.7871 1.2451 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9380 -1.1658 1.3560 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6069 -1.2170 -0.4792 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2485 0.2902 2.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7531 -0.4225 -1.8622 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0141 -1.9315 0.7306 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6704 -1.5716 -0.4238 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3250 0.8273 0.0395 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2084 -1.6697 -0.4941 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7850 -0.2969 -0.8845 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5472 1.8982 1.3988 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8632 1.1722 0.4083 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6133 0.7678 -2.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5955 -2.6970 -1.5765 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7904 -2.1581 0.8460 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3102 -1.1231 -0.4840 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2556 -0.2641 -1.4146 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0642 2.6297 -1.1825 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3936 1.1409 -2.0276 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4421 -0.7095 1.5098 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4239 2.2256 -1.5921 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1291 2.3732 0.1195 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2786 2.1078 -1.9342 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4781 2.5537 -0.2728 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8014 -0.9344 2.4929 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8193 -2.3294 1.4314 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1036 -2.4391 -0.0761 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1403 -2.3542 1.6778 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6194 2.5190 -1.3113 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3876 0.9153 -1.9481 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0584 2.7580 0.9764 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1432 1.3657 2.0349 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4417 2.0318 1.6985 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4997 -1.7677 2.0676 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3117 -1.7679 -1.3814 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3954 1.3671 1.9523 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4748 0.1365 2.8007 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1616 -0.0938 2.5079 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0937 0.0069 -2.6182 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4078 -1.4411 -1.6573 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7170 -0.5206 -2.3672 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4530 -1.5501 1.6588 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3151 -2.9873 0.7025 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2986 -1.4381 -1.4429 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2600 -2.5325 -0.0837 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7409 1.7687 -0.3426 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7900 0.6775 1.0223 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8819 -0.3349 -0.8784 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4984 -0.0519 -1.9151 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4897 2.0626 1.6159 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0108 1.5036 2.3104 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9321 1.2659 0.1814 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4539 2.1873 0.4014 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7988 0.7896 1.4274 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6838 0.5875 -2.1702 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0773 0.2498 -2.8206 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4561 1.8436 -2.1428 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2114 -2.4040 -2.5601 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1902 -3.6883 -1.3439 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6841 -2.7916 -1.6607 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8818 -2.2418 0.7908 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3960 -3.1471 1.1061 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5574 -1.4874 1.6775 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3029 -0.9900 0.4888 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0100 3.7224 1.8473 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 81 1 0 0 0 0 2 28 1 0 0 0 0 2 82 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 8 1 0 0 0 0 3 18 1 0 0 0 0 4 5 1 0 0 0 0 4 15 1 0 0 0 0 4 33 1 0 0 0 0 5 7 1 0 0 0 0 5 16 1 0 0 0 0 5 21 1 0 0 0 0 6 9 1 0 0 0 0 6 14 1 0 0 0 0 6 22 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 34 1 0 0 0 0 8 11 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 10 1 0 0 0 0 9 19 2 0 0 0 0 10 13 1 0 0 0 0 10 24 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 20 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 17 1 0 0 0 0 13 25 1 0 0 0 0 13 28 1 0 0 0 0 14 17 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 19 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 23 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 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 18 50 1 0 0 0 0 19 51 1 0 0 0 0 20 23 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 59 1 0 0 0 0 23 60 1 0 0 0 0 24 26 1 0 0 0 0 24 61 1 0 0 0 0 24 62 1 0 0 0 0 25 27 1 0 0 0 0 25 63 1 0 0 0 0 25 64 1 0 0 0 0 26 27 1 0 0 0 0 26 31 1 0 0 0 0 26 32 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 29 69 1 0 0 0 0 29 70 1 0 0 0 0 29 71 1 0 0 0 0 30 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

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4. 国际命名与标识

4.1 IUPAC Name

(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol

4.2 InChl

InChI=1S/C30H50O2/c1-25(2)14-16-30(19-31)17-15-28(6)20(21(30)18-25)8-9-23-27(5)12-11-24(32)26(3,4)22(27)10-13-29(23,28)7/h8,21-24,31-32H,9-19H2,1-7H3/t21-,22-,23+,24-,27-,28+,29+,30+/m0/s1

4.3 InChlKey

PSZDOEIIIJFCFE-OSQDELBUSA-N

4.4 Canonical SMILES

CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1)C)CO)C

4.5 lsomeric SMILES

C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)CO)C)C)(C)C)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 36 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 1.09444 0.453333 0 0
M  V30 2 C 0.842619 -0.486486 0 0
M  V30 3 C 0.842619 -1.45946 0 0
M  V30 4 C -9.72195e-16 -1.94595 0 0
M  V30 5 C -0.842619 -1.45946 0 0
M  V30 6 C -1.68524 -1.94595 0 0
M  V30 7 C -2.52786 -1.45946 0 0
M  V30 8 C -2.52786 -0.486486 0 0
M  V30 9 C -1.68524 3.24065e-16 0 0
M  V30 10 C -1.68524 0.972973 0 0
M  V30 11 C -2.52786 1.45946 0 0
M  V30 12 C -3.37048 0.972973 0 0
M  V30 13 C -3.37048 6.4813e-16 0 0
M  V30 14 C -4.2131 -0.486486 0 0
M  V30 15 C -5.05572 6.4813e-16 0 0
M  V30 16 C -5.05572 0.972973 0 0
M  V30 17 C -4.2131 1.45946 0 0
M  V30 18 C -4.2131 2.43243 0 0
M  V30 19 C -5.05572 2.91892 0 0
M  V30 20 C -5.89834 2.43243 0 0
M  V30 21 C -5.89834 1.45946 0 0
M  V30 22 C -6.87131 1.45946 0 0
M  V30 23 C -6.38482 0.61684 0 0
M  V30 24 O -6.74095 2.91892 0 0
M  V30 25 C -3.37048 1.94595 0 0
M  V30 26 C -3.37048 -1.94595 0 0
M  V30 27 C -0.842619 -0.486486 0 0
M  V30 28 C 0 -0 0 0
M  V30 29 C -3.37048 -0.972973 0 0
M  V30 30 C -0.842619 -2.43243 0 0
M  V30 31 O -9.72195e-16 -2.91892 0 0
M  V30 32 C 1.61453 -1.07879 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 28
M  V30 3 1 2 3
M  V30 4 1 2 32
M  V30 5 1 3 4
M  V30 6 1 4 5
M  V30 7 1 5 27
M  V30 8 1 5 6
M  V30 9 1 5 30
M  V30 10 1 6 7
M  V30 11 1 7 8
M  V30 12 1 8 13
M  V30 13 1 8 9
M  V30 14 1 8 29
M  V30 15 2 9 10
M  V30 16 1 9 27
M  V30 17 1 10 11
M  V30 18 1 11 12
M  V30 19 1 12 17
M  V30 20 1 12 13
M  V30 21 1 13 14
M  V30 22 1 13 26
M  V30 23 1 14 15
M  V30 24 1 15 16
M  V30 25 1 16 21
M  V30 26 1 16 17
M  V30 27 1 17 18
M  V30 28 1 17 25
M  V30 29 1 18 19
M  V30 30 1 19 20
M  V30 31 1 20 21
M  V30 32 1 20 24
M  V30 33 1 21 22
M  V30 34 1 21 23
M  V30 35 1 27 28
M  V30 36 1 30 31
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
半边莲	Chinese Lobelia Herb	Herba Lobeliae Chinensis
北豆根	Chinese Cinquefoil	Rhizoma Menispermi
冰片	Borneol	Borneolum syntheticum
冰糖	crystal sugar	crystal sugar
川槿皮	Cortex Hibisci	-
枫香寄生	Flatshoot Mistletoe Equivalent plant: Viscum artic	Viscum articulatum
衡州乌药	Laurelleaf Snailseed	Cocculus laurifolius
金盏菊花	Calendula Officilis	-
菊花	Chrysanthemum Flower	Flos Chrysanthemi
苦丁茶	Ilicis Cornutae Folium Immayuri	-

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7. 相关靶点

基因靶点	靶点位置	参考文献
Hand2	8 B2\|8 29.8 cM	22260389
MAPK1	22q11.22	22260389
NELFCD	20q13.32	22260389

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8. 相关疾病

疾病名称

疾病类型

参考文献

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