CAS号:38395-02-7-告达亭苷元（告达亭）

1. 主信息

英文名:	CID 72948694
中文名:	告达亭苷元（告达亭）
CAS编号:	38395-02-7
化学分子式：	C₂₈H₄₂O₇
化学分子量：	490.6 g/mol
SMILES：	CC(C)C(=CC(=O)OC1CC2C3(CCC(CC3=CCC2(C4(C1(C(CC4)(C(=O)C)O)C)O)O)O)C)C
来源：	-
结构类型：	-
其它名称或标识：	caudatin

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%	320	点击购买	2-8℃	现货	-
科华智慧	20mg	HPLC≥98%	608	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 77 80 0 1 0 0 0 0 0999 V2000 1.1195 -3.4724 -0.4494 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1678 -1.3593 -1.7546 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8879 0.3989 -0.4776 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7444 -1.8777 0.8541 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2441 -4.8535 0.2199 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6317 3.4425 0.4622 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0112 1.9057 1.2668 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8713 -2.1741 0.1166 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5405 -1.6505 -0.3063 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0662 -1.2662 -0.3244 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8559 0.2272 0.0435 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6717 -0.1329 0.0524 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4934 -2.5033 0.5974 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0581 1.1746 -0.3844 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4887 0.7186 -0.4689 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7315 -2.3504 1.6462 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7397 -2.6926 1.9192 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4039 -1.7803 0.2502 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8540 -1.8640 -1.8051 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4115 0.4951 -0.1533 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9971 2.4538 0.5116 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5378 -0.8108 0.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9697 1.6080 -1.8691 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9043 -3.8345 0.0229 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6408 1.3721 -0.2253 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2238 3.3609 0.4043 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5116 2.5913 0.6833 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1615 -3.8559 -0.8041 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4451 1.4162 0.2374 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6952 1.8114 -0.4547 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7960 2.3044 0.1466 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0043 2.6722 -0.7145 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9279 2.5327 1.6303 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2350 1.8271 -0.3739 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3305 4.1659 -0.6332 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8106 0.2714 1.1409 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6832 -0.0418 1.1465 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3275 1.7594 -0.1669 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4558 0.7306 -1.5641 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9832 -1.4372 2.1941 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3714 -3.1511 2.0337 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8251 -3.7062 2.3266 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1265 -2.0244 2.6991 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7055 -2.6969 -0.2721 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3114 -2.0252 1.3135 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7281 -2.9051 -2.1180 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1957 -1.2690 -2.4440 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8728 -1.5548 -2.0553 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1084 3.0484 0.2694 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8929 2.1604 1.5652 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5275 -1.2242 0.3147 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8662 -3.8788 0.0207 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0720 2.2060 -2.0593 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8145 2.2369 -2.1694 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9612 0.7645 -2.5617 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0974 -1.2698 -2.0204 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5488 0.8210 0.0524 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8130 1.6886 -1.2615 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2720 3.8345 -0.5838 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1316 4.1905 1.1163 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1737 -2.3387 1.5955 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5364 2.2732 1.7329 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3382 -2.9237 -1.3394 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0147 -4.0628 -0.1522 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0816 -4.6546 -1.5477 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5364 4.2107 1.0507 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6942 1.6524 -1.5307 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7668 2.4628 -1.7668 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8226 3.5974 1.8607 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1913 1.9813 2.2187 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9022 2.1980 1.9974 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6514 2.0789 0.6067 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0257 1.9935 -1.1141 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9941 0.7585 -0.3803 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6666 4.4547 0.3685 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1292 4.4231 -1.3375 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4544 4.7732 -0.8859 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 52 1 0 0 0 0 2 10 1 0 0 0 0 2 56 1 0 0 0 0 3 12 1 0 0 0 0 3 29 1 0 0 0 0 4 13 1 0 0 0 0 4 61 1 0 0 0 0 5 24 2 0 0 0 0 6 27 1 0 0 0 0 6 66 1 0 0 0 0 7 29 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 16 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 9 19 1 0 0 0 0 10 11 1 0 0 0 0 10 18 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 11 36 1 0 0 0 0 12 15 1 0 0 0 0 12 37 1 0 0 0 0 13 17 1 0 0 0 0 13 24 1 0 0 0 0 14 20 1 0 0 0 0 14 21 1 0 0 0 0 14 23 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 17 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 22 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 22 2 0 0 0 0 20 25 1 0 0 0 0 21 26 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 51 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 24 28 1 0 0 0 0 25 27 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 26 27 1 0 0 0 0 26 59 1 0 0 0 0 26 60 1 0 0 0 0 27 62 1 0 0 0 0 28 63 1 0 0 0 0 28 64 1 0 0 0 0 28 65 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 67 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 32 68 1 0 0 0 0 33 69 1 0 0 0 0 33 70 1 0 0 0 0 33 71 1 0 0 0 0 34 72 1 0 0 0 0 34 73 1 0 0 0 0 34 74 1 0 0 0 0 35 75 1 0 0 0 0 35 76 1 0 0 0 0 35 77 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

[(3S,8S,9R,10R,12R,13S,14R,17R)-17-acetyl-3,8,14,17-tetrahydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (E)-3,4-dimethylpent-2-enoate

4.2 InChl

InChI=1S/C28H42O7/c1-16(2)17(3)13-23(31)35-22-15-21-24(5)9-8-20(30)14-19(24)7-10-27(21,33)28(34)12-11-26(32,18(4)29)25(22,28)6/h7,13,16,20-22,30,32-34H,8-12,14-15H2,1-6H3/b17-13+/t20-,21+,22+,24-,25+,26-,27-,28+/m0/s1

4.3 InChlKey

VWLXIXALPNYWFH-UBHIOMQOSA-N

4.4 Canonical SMILES

CC(C)C(=CC(=O)OC1CC2C3(CCC(CC3=CCC2(C4(C1(C(CC4)(C(=O)C)O)C)O)O)O)C)C

4.5 lsomeric SMILES

CC(C)/C(=C/C(=O)O[C@@H]1C[C@@H]2[C@]3(CC[C@@H](CC3=CC[C@]2([C@@]4([C@]1([C@](CC4)(C(=O)C)O)C)O)O)O)C)/C

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 35 38 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 2.61431 -6.14725 0 0
M  V30 2 C 3.45813 -5.66007 0 0
M  V30 3 C 4.30195 -6.14725 0 0
M  V30 4 C 3.45813 -4.68571 0 0
M  V30 5 C 2.61431 -4.19853 0 0
M  V30 6 C 2.61431 -3.22417 0 0
M  V30 7 O 3.45813 -2.73699 0 0
M  V30 8 O 1.77049 -2.73699 0 0
M  V30 9 C 1.77049 -1.76263 0 0
M  V30 10 C 2.61431 -1.27545 0 0
M  V30 11 C 2.61431 -0.301093 0 0
M  V30 12 C 3.45813 0.186086 0 0
M  V30 13 C 4.30195 -0.301093 0 0
M  V30 14 C 5.14577 0.186086 0 0
M  V30 15 C 5.14577 1.16044 0 0
M  V30 16 C 4.30195 1.64762 0 0
M  V30 17 C 3.45813 1.16044 0 0
M  V30 18 C 2.61431 1.64762 0 0
M  V30 19 C 1.77049 1.16044 0 0
M  V30 20 C 1.77049 0.186086 0 0
M  V30 21 C 0.92667 -0.301093 0 0
M  V30 22 C 0.92667 -1.27545 0 0
M  V30 23 C 5.95623e-16 -1.57655 0 0
M  V30 24 C -0.572714 -0.788273 0 0
M  V30 25 C 0 0 0 0
M  V30 26 C -0.72409 -2.22852 0 0
M  V30 27 O -1.65076 -1.92743 0 0
M  V30 28 C -0.521509 -3.18159 0 0
M  V30 29 O 0.202581 -2.52961 0 0
M  V30 30 C 1.32298 -2.16557 0 0
M  V30 31 O 1.32298 0.589028 0 0
M  V30 32 O 0.0828508 1.16044 0 0
M  V30 33 O 5.98959 1.64762 0 0
M  V30 34 C 3.45813 -0.788273 0 0
M  V30 35 C 4.30195 -4.19853 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 4 35
M  V30 6 1 5 6
M  V30 7 2 6 7
M  V30 8 1 6 8
M  V30 9 1 8 9
M  V30 10 1 9 22
M  V30 11 1 9 10
M  V30 12 1 10 11
M  V30 13 1 11 20
M  V30 14 1 11 12
M  V30 15 1 12 17
M  V30 16 1 12 13
M  V30 17 1 12 34
M  V30 18 1 13 14
M  V30 19 1 14 15
M  V30 20 1 15 16
M  V30 21 1 15 33
M  V30 22 1 16 17
M  V30 23 2 17 18
M  V30 24 1 18 19
M  V30 25 1 19 20
M  V30 26 1 20 21
M  V30 27 1 20 32
M  V30 28 1 21 25
M  V30 29 1 21 22
M  V30 30 1 21 31
M  V30 31 1 22 23
M  V30 32 1 22 30
M  V30 33 1 23 24
M  V30 34 1 23 26
M  V30 35 1 23 29
M  V30 36 1 24 25
M  V30 37 2 26 27
M  V30 38 1 26 28
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