CAS号:6754-16-1-去氢土莫酸 - Dehydrotumulosic acid-科华智慧

1. 主信息

英文名:	Dehydrotumulosic acid
中文名:	去氢土莫酸
CAS编号:	6754-16-1
化学分子式：	C₃₁H₄₈O₄
化学分子量：	484.7 g/mol
SMILES：	CC(C)C(=C)CCC(C1C(CC2(C1(CC=C3C2=CCC4C3(CCC(C4(C)C)O)C)C)C)O)C(=O)O
来源：	茯苓
结构类型：	三萜类
其它名称或标识：	dehydrotumulosic acid dehydrotumulosic acid, (3alpha,16alpha)-isomer

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≥95%	1680	点击购买	2-8℃	现货	-
科华智慧	20mg	HPLC≥95%	4400	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 83 86 0 1 0 0 0 0 0999 V2000 2.7143 -2.3554 -2.0537 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8400 0.9143 0.2266 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1596 2.6964 0.4069 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1092 2.5156 -1.8540 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7781 0.1554 -0.3907 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1423 -1.0029 -0.9025 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1268 -0.2091 -1.0531 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5043 0.6270 0.4711 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7512 -2.2356 -0.6201 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5190 -0.8916 -0.2511 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3474 -0.6475 0.0917 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1977 -1.7476 -0.8778 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0679 0.4833 -0.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1634 1.4956 -0.8230 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8955 -0.6051 0.3935 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3655 0.4982 -0.5123 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9422 0.1719 1.1662 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2340 1.8800 -0.0856 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4191 -0.9947 -2.4412 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6434 -1.9297 0.5866 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2985 1.5554 -0.4331 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2182 -1.9747 0.1293 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4796 0.7263 -0.1619 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.7074 1.9576 0.2941 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2970 0.8086 1.9957 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6399 -0.0528 -1.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5905 -1.7752 -0.3597 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2576 -0.7927 1.8818 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2092 1.9909 -0.7526 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9556 0.5534 -0.6613 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1890 0.4055 0.8315 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3123 -1.0155 1.3729 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2896 1.5070 1.5964 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7977 -1.2062 2.8062 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7605 -1.5061 1.2803 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0747 0.0226 -2.1262 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6566 -2.5438 0.4284 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4842 -3.1006 -1.2377 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2958 -0.6941 -1.0112 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8348 -2.0419 -0.0357 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6617 2.3337 -0.3266 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2566 1.6670 -1.9010 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4549 0.3242 0.5653 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4796 1.0631 1.5039 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0157 0.1806 1.6946 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4928 -0.6971 1.5403 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7560 2.8007 0.2712 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1576 1.8928 -1.1816 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4903 -1.0635 -3.0443 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0376 -1.8575 -2.7210 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9590 -0.1016 -2.7727 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6742 -2.0307 1.6754 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1402 -2.8114 0.1697 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6913 2.5626 -0.3383 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7843 -2.9660 0.0325 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4603 0.7050 -1.2598 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1507 2.8495 -0.1681 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8292 2.1142 1.3717 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6243 1.6516 2.2004 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2192 1.0334 2.5293 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8471 -0.0712 2.4665 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3545 -1.7541 -1.4294 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2874 -2.7507 0.0335 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6806 -1.7306 -0.2633 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9907 0.0654 2.4974 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3387 -0.9302 2.0078 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7822 -1.6801 2.3095 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7047 -1.1385 -1.0696 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5929 0.1364 -2.2600 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7187 -3.3168 -1.9078 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3811 0.2681 -0.2563 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9940 1.6108 -0.9534 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7901 0.0766 -1.1909 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0435 3.6569 0.2454 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6999 -1.6803 0.7543 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4715 1.4517 2.6633 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1996 2.5009 1.1699 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4288 -0.6951 3.5410 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7861 -2.2700 3.0690 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7740 -0.8293 2.9081 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1283 -1.4633 0.2494 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4289 -0.8999 1.9020 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8402 -2.5459 1.6157 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 70 1 0 0 0 0 2 23 1 0 0 0 0 2 71 1 0 0 0 0 3 29 1 0 0 0 0 3 74 1 0 0 0 0 4 29 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 14 1 0 0 0 0 5 17 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 19 1 0 0 0 0 7 12 1 0 0 0 0 7 16 1 0 0 0 0 7 36 1 0 0 0 0 8 11 1 0 0 0 0 8 13 1 0 0 0 0 8 18 1 0 0 0 0 8 25 1 0 0 0 0 9 12 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 13 1 0 0 0 0 10 22 2 0 0 0 0 11 15 1 0 0 0 0 11 20 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 13 21 2 0 0 0 0 14 21 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 23 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 16 26 1 0 0 0 0 16 29 1 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 24 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 19 51 1 0 0 0 0 20 22 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 21 54 1 0 0 0 0 22 55 1 0 0 0 0 23 24 1 0 0 0 0 23 56 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 26 30 1 0 0 0 0 26 68 1 0 0 0 0 26 69 1 0 0 0 0 27 62 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 28 65 1 0 0 0 0 28 66 1 0 0 0 0 28 67 1 0 0 0 0 30 31 1 0 0 0 0 30 72 1 0 0 0 0 30 73 1 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 32 75 1 0 0 0 0 33 76 1 0 0 0 0 33 77 1 0 0 0 0 34 78 1 0 0 0 0 34 79 1 0 0 0 0 34 80 1 0 0 0 0 35 81 1 0 0 0 0 35 82 1 0 0 0 0 35 83 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(2R)-2-[(3S,5R,10S,13R,14R,16R,17R)-3,16-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoic acid

4.2 InChl

InChI=1S/C31H48O4/c1-18(2)19(3)9-10-20(27(34)35)26-23(32)17-31(8)22-11-12-24-28(4,5)25(33)14-15-29(24,6)21(22)13-16-30(26,31)7/h11,13,18,20,23-26,32-33H,3,9-10,12,14-17H2,1-2,4-8H3,(H,34,35)/t20-,23-,24+,25+,26+,29-,30-,31+/m1/s1

4.3 InChlKey

LADJWZMBZBVBSB-YEXRKOARSA-N

4.4 Canonical SMILES

CC(C)C(=C)CCC(C1C(CC2(C1(CC=C3C2=CCC4C3(CCC(C4(C)C)O)C)C)C)O)C(=O)O

4.5 lsomeric SMILES

CC(C)C(=C)CC[C@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CC=C3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C)O)C(=O)O

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 -0.79416 -5.11123 0 0
M  V30 2 C -1.27017 -5.93567 0 0
M  V30 3 C -0.794189 -6.76012 0 0
M  V30 4 C -2.22216 -5.93565 0 0
M  V30 5 C -2.69817 -6.76009 0 0
M  V30 6 C -2.69815 -5.11119 0 0
M  V30 7 C -3.65014 -5.11117 0 0
M  V30 8 C -4.12612 -4.28672 0 0
M  V30 9 C -4.1261 -3.33472 0 0
M  V30 10 C -4.95026 -2.85823 0 0
M  V30 11 C -4.95025 -1.90584 0 0
M  V30 12 C -3.30075 -1.90587 0 0
M  V30 13 C -3.30077 -2.85826 0 0
M  V30 14 C -2.47545 -3.33475 0 0
M  V30 15 C -1.65012 -2.85829 0 0
M  V30 16 C -1.65011 -1.9059 0 0
M  V30 17 C -2.47542 -1.4294 0 0
M  V30 18 C -2.4754 -0.476438 0 0
M  V30 19 C -1.65007 2.90423e-05 0 0
M  V30 20 C -0.824755 -0.476467 0 0
M  V30 21 C -0.824772 -1.42943 0 0
M  V30 22 C -3.35455e-05 -1.90593 0 0
M  V30 23 C 0.824722 -1.42946 0 0
M  V30 24 C 0.824739 -0.476496 0 0
M  V30 25 C 0 -0 0 0
M  V30 26 C 1.71597e-05 0.974948 0 0
M  V30 27 C 0.844199 0.4877 0 0
M  V30 28 O 1.66894 0.0112035 0 0
M  V30 29 C -0.824789 -2.40438 0 0
M  V30 30 C -3.30079 -3.8332 0 0
M  V30 31 C -3.30074 -0.930922 0 0
M  V30 32 O -5.79475 -3.34544 0 0
M  V30 33 C -6.03011 -4.28668 0 0
M  V30 34 O -6.50609 -3.46222 0 0
M  V30 35 O -6.50612 -5.11112 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 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 8 33
M  V30 10 1 9 13
M  V30 11 1 9 10
M  V30 12 1 10 11
M  V30 13 1 10 32
M  V30 14 1 11 12
M  V30 15 1 12 17
M  V30 16 1 12 13
M  V30 17 1 12 31
M  V30 18 1 13 14
M  V30 19 1 13 30
M  V30 20 1 14 15
M  V30 21 2 15 16
M  V30 22 1 16 21
M  V30 23 1 16 17
M  V30 24 2 17 18
M  V30 25 1 18 19
M  V30 26 1 19 20
M  V30 27 1 20 25
M  V30 28 1 20 21
M  V30 29 1 21 22
M  V30 30 1 21 29
M  V30 31 1 22 23
M  V30 32 1 23 24
M  V30 33 1 24 25
M  V30 34 1 24 28
M  V30 35 1 25 26
M  V30 36 1 25 27
M  V30 37 2 33 34
M  V30 38 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)

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
丁公藤	Stem of Taiwan Erycibe	Caulis Erycibes
茯苓	Indian Bread	Poria
茯苓皮	Indian Bread peel	Exodermis Poria
茯神	Indian Bread with Pine	Poria

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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