CAS号:86632-20-4-orthosphenic acid - Orthosphenic acid-科华智慧

1. 主信息

英文名:	Orthosphenic acid
中文名:	orthosphenic acid
CAS编号:	86632-20-4
化学分子式：	C₃₀H₄₈O₅
化学分子量：	488.7 g/mol
SMILES：	CC1C23CCC4C(C2CC(C1(OC3)O)O)(CCC5(C4(CCC6(C5CC(CC6)(C)C(=O)O)C)C)C)C
来源：	合成化合物
结构类型：	-
其它名称或标识：	orthosphenic acid

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
科华智慧	10mg	HPLC≥98%	960	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 88 0 1 0 0 0 0 0999 V2000 -5.8201 -0.1670 -1.1394 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0910 -1.1037 0.6239 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8263 -2.6873 1.3315 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8533 -2.1184 1.6424 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8624 -2.7113 -0.3136 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6279 1.2723 -0.2587 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5151 -0.2805 -0.7529 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9125 0.9729 -0.0164 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4901 -0.0276 0.0316 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9078 -0.5970 -0.0434 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9060 0.6261 0.0694 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0145 0.2698 -0.3246 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5599 -1.4931 -0.5678 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9258 -1.1975 -0.8316 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5905 1.5813 0.3517 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8524 2.1867 -0.1732 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1035 2.4176 0.6885 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1907 1.9150 0.5073 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0367 0.2246 1.0579 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6150 -1.8733 -0.5782 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5508 2.3594 1.1993 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7881 -0.7753 0.1677 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7519 0.8034 -1.2056 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8132 1.7979 -1.7116 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6948 -0.0815 -2.2796 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9169 -0.9757 -0.0776 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3870 -0.5200 1.5154 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9962 -2.0903 0.0465 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7856 1.2167 1.2783 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4322 -0.7490 -0.2336 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9150 0.4924 0.5407 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1397 2.5802 -0.7072 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9186 1.3832 1.5495 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8378 -0.6869 -1.7125 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1370 -1.9643 0.3260 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9750 0.7389 1.0546 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6408 -0.8389 0.9987 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0493 0.4256 -1.4113 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8618 -2.3129 -1.2326 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6625 -1.8921 0.4488 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4733 -2.1240 -0.6197 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0918 -1.0123 -1.8970 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0193 2.4569 -1.2186 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4197 3.0751 0.2986 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4644 2.4498 1.5813 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9508 3.3892 0.1996 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0036 1.8619 1.5888 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8373 2.7881 0.3559 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6383 -0.2550 1.9603 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7566 -1.8077 -1.6602 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9851 -2.7503 -0.3919 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8976 3.3912 1.3556 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5277 1.9557 2.2185 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2174 1.7935 -1.2618 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2128 0.6498 -2.1390 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7863 1.0158 -2.4661 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0606 2.5460 -1.9766 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7696 2.2900 -1.8607 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1283 0.8827 -2.5448 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7574 -0.1670 -2.8290 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3267 -0.8536 -2.7246 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7145 -1.3631 0.9257 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6169 -1.7820 -0.7589 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0586 -0.0010 2.1973 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3840 -0.4325 1.9357 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6499 -1.5818 1.5973 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5493 -2.8112 -0.5684 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4409 0.5892 2.1104 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1952 2.1234 1.7431 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4009 1.1986 -0.1443 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6945 0.2411 1.2716 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3581 3.2040 -1.1441 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8491 3.2831 -0.2525 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6597 2.0802 -1.5264 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3805 1.9375 0.7275 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7267 1.0009 2.1826 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3442 2.0879 2.1583 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3622 -1.9454 0.2215 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3509 0.1422 -2.2321 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9203 -0.5540 -1.8278 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5604 -1.6030 -2.2482 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3702 -3.5366 1.2047 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3007 -2.9034 2.0242 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 2 22 1 0 0 0 0 2 78 1 0 0 0 0 3 28 1 0 0 0 0 3 82 1 0 0 0 0 4 35 1 0 0 0 0 4 83 1 0 0 0 0 5 35 2 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 17 1 0 0 0 0 6 24 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 7 25 1 0 0 0 0 8 16 1 0 0 0 0 8 36 1 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 9 27 1 0 0 0 0 10 11 1 0 0 0 0 10 20 1 0 0 0 0 10 37 1 0 0 0 0 11 18 1 0 0 0 0 11 19 1 0 0 0 0 11 23 1 0 0 0 0 12 15 1 0 0 0 0 12 26 1 0 0 0 0 12 38 1 0 0 0 0 13 14 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 21 1 0 0 0 0 15 29 1 0 0 0 0 15 32 1 0 0 0 0 16 18 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 21 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 22 1 0 0 0 0 19 33 1 0 0 0 0 19 49 1 0 0 0 0 20 28 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 22 28 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 24 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 62 1 0 0 0 0 26 63 1 0 0 0 0 27 64 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 29 31 1 0 0 0 0 29 68 1 0 0 0 0 29 69 1 0 0 0 0 30 31 1 0 0 0 0 30 34 1 0 0 0 0 30 35 1 0 0 0 0 31 70 1 0 0 0 0 31 71 1 0 0 0 0 32 72 1 0 0 0 0 32 73 1 0 0 0 0 32 74 1 0 0 0 0 33 75 1 0 0 0 0 33 76 1 0 0 0 0 33 77 1 0 0 0 0 34 79 1 0 0 0 0 34 80 1 0 0 0 0 34 81 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(1R,4S,5R,8S,11R,13R,14S,17R,18S,20R,21R,24R)-20,21-dihydroxy-5,8,11,14,17,24-hexamethyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracosane-11-carboxylic acid

4.2 InChl

InChI=1S/C30H48O5/c1-18-29-8-7-19-26(4,20(29)15-22(31)30(18,34)35-17-29)12-14-28(6)21-16-25(3,23(32)33)10-9-24(21,2)11-13-27(19,28)5/h18-22,31,34H,7-17H2,1-6H3,(H,32,33)/t18-,19+,20+,21-,22-,24-,25-,26-,27-,28+,29+,30-/m1/s1

4.3 InChlKey

JPAXVSRGFJVPEU-XCIUXINDSA-N

4.4 Canonical SMILES

CC1C23CCC4C(C2CC(C1(OC3)O)O)(CCC5(C4(CCC6(C5CC(CC6)(C)C(=O)O)C)C)C)C

4.5 lsomeric SMILES

C[C@@H]1[C@@]23CC[C@H]4[C@]([C@@H]2C[C@H]([C@@]1(OC3)O)O)(CC[C@@]5([C@@]4(CC[C@@]6([C@H]5C[C@](CC6)(C)C(=O)O)C)C)C)C

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 35 40 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 5.10215 1.58243 0 0
M  V30 2 C 5.19528 1.99052 0 0
M  V30 3 C 4.3495 2.51118 0 0
M  V30 4 C 3.62458 2.92971 0 0
M  V30 5 C 2.89967 2.51118 0 0
M  V30 6 C 2.89967 1.67412 0 0
M  V30 7 C 3.62458 1.25559 0 0
M  V30 8 C 4.3495 1.67412 0 0
M  V30 9 C 5.00396 1.15216 0 0
M  V30 10 C 5.82006 1.33852 0 0
M  V30 11 C 6.18339 2.09266 0 0
M  V30 12 O 5.82006 2.84689 0 0
M  V30 13 C 5.00389 3.03315 0 0
M  V30 14 O 7.01418 2.13851 0 0
M  V30 15 O 6.33882 0.687972 0 0
M  V30 16 C 3.62458 0.418531 0 0
M  V30 17 C 2.89967 1.02641e-15 0 0
M  V30 18 C 2.17475 0.418531 0 0
M  V30 19 C 2.17475 1.25559 0 0
M  V30 20 C 1.44983 1.67412 0 0
M  V30 21 C 0.724916 1.25559 0 0
M  V30 22 C 0.724916 0.418531 0 0
M  V30 23 C 1.44983 2.18112e-15 0 0
M  V30 24 C 1.44983 -0.837061 0 0
M  V30 25 C 0.724916 -1.25559 0 0
M  V30 26 C -5.77355e-16 -0.837061 0 0
M  V30 27 C -0 -0 0 0
M  V30 28 C 0.311669 -1.97136 0 0
M  V30 29 C 1.13816 -1.97136 0 0
M  V30 30 O 0.724916 -2.68712 0 0
M  V30 31 O 1.96466 -1.97136 0 0
M  V30 32 C 0.00915157 0.831778 0 0
M  V30 33 C 2.17475 2.08209 0 0
M  V30 34 C 2.17475 -0.407963 0 0
M  V30 35 C 4.34035 0.842345 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 11
M  V30 3 1 2 3
M  V30 4 1 3 8
M  V30 5 1 3 13
M  V30 6 1 3 4
M  V30 7 1 4 5
M  V30 8 1 5 6
M  V30 9 1 6 19
M  V30 10 1 6 7
M  V30 11 1 7 8
M  V30 12 1 7 16
M  V30 13 1 7 35
M  V30 14 1 8 9
M  V30 15 1 9 10
M  V30 16 1 10 11
M  V30 17 1 10 15
M  V30 18 1 11 12
M  V30 19 1 11 14
M  V30 20 1 12 13
M  V30 21 1 16 17
M  V30 22 1 17 18
M  V30 23 1 18 23
M  V30 24 1 18 19
M  V30 25 1 18 34
M  V30 26 1 19 20
M  V30 27 1 19 33
M  V30 28 1 20 21
M  V30 29 1 21 22
M  V30 30 1 22 27
M  V30 31 1 22 23
M  V30 32 1 22 32
M  V30 33 1 23 24
M  V30 34 1 24 25
M  V30 35 1 25 26
M  V30 36 1 25 28
M  V30 37 1 25 29
M  V30 38 1 26 27
M  V30 39 2 29 30
M  V30 40 1 29 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
东北雷公藤	Radix Tripterygii regeli	-
黑曼巴	Regel Threewingnut	Tripterygium regelii
火麻仁	Hemp Seed	Semen Canbis;Fructus Canbis
雷公藤	root of common htreewingnut	radix tripterygii wilfordii

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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