CAS号:27215-14-1-新穿心莲内酯 - Neoandrographolide-科华智慧

1. 主信息

英文名:	Neoandrographolide
中文名:	新穿心莲内酯
CAS编号:	27215-14-1
化学分子式：	C₂₆H₄₀O₈
化学分子量：	480.6 g/mol
SMILES：	CC1(CCCC2(C1CCC(=C)C2CCC3=CCOC3=O)C)COC4C(C(C(C(O4)CO)O)O)O
来源：	穿心莲
结构类型：	二萜类
其它名称或标识：	neoandrographolide

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	20mg	HPLC≥98%	400	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 74 77 0 1 0 0 0 0 0999 V2000 -3.0598 -1.0599 0.3634 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9530 1.0877 0.1786 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6783 -2.1309 0.2955 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8511 1.4208 1.7512 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6745 -0.2215 1.3202 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3906 2.3398 0.0106 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5860 -0.4302 2.2623 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4337 3.6063 -0.7926 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4961 -0.6371 -0.0265 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5327 -1.6655 -0.7316 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8522 -1.8920 -0.0117 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8820 -0.6250 -0.7975 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7347 -1.0947 1.4469 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3960 -1.3990 -2.2479 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7438 -1.6484 1.5151 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6385 -1.9715 2.0549 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9058 0.7964 -0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7516 -1.3685 -2.9489 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6724 -0.3755 -2.2887 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9982 -1.0177 -0.5640 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2797 -3.3668 -0.2361 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9467 0.2828 -0.1531 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3462 -0.2142 -0.4787 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2233 0.6178 -3.0052 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1826 -0.2962 -0.0759 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3858 0.6581 0.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4126 -0.7848 0.6891 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.6353 0.0824 0.3885 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0329 1.9126 -0.2623 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.3042 1.5693 0.5178 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0098 1.7239 -0.3537 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9193 0.4556 1.4941 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9708 2.2805 0.6143 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6171 3.3652 -0.0534 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0646 -2.6290 -0.6612 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2689 -1.6541 -0.7262 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6701 -1.6636 1.5271 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8698 -0.2151 2.0899 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2114 -2.1832 -2.7140 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1229 -0.4514 -2.4323 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9740 -0.6076 1.7713 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4813 -2.2545 2.0574 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8698 -3.0259 1.8603 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6493 -1.8565 3.1454 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6037 1.5093 0.4369 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0136 0.8687 0.5672 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6843 1.1611 -1.0231 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2125 -2.3635 -2.9110 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5995 -1.1363 -4.0098 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6759 0.0207 -0.6839 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3339 -1.3840 -1.5419 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3918 -3.5966 -1.3009 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5418 -4.0639 0.1760 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2385 -3.5872 0.2474 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8171 1.3337 -0.4371 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8442 0.2726 0.9381 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4803 -1.2438 -0.1246 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5103 -0.2441 -1.5618 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8873 1.3619 -2.5850 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0146 0.7172 -4.0663 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3285 -0.4566 -1.1534 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2109 -0.8045 1.7667 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0407 -0.1427 -0.6049 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1759 1.7528 -1.3397 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1850 1.8296 1.5767 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8374 2.1337 -1.3384 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9982 2.2450 0.2415 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7157 3.3029 0.9065 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8577 -2.1360 -0.6602 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3919 4.0581 -0.3948 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3964 3.5598 1.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3380 -0.0480 2.2159 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4960 2.1263 -0.9323 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1847 4.5340 -0.6414 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 25 1 0 0 0 0 2 25 1 0 0 0 0 2 29 1 0 0 0 0 3 27 1 0 0 0 0 3 69 1 0 0 0 0 4 32 1 0 0 0 0 4 33 1 0 0 0 0 5 28 1 0 0 0 0 5 72 1 0 0 0 0 6 30 1 0 0 0 0 6 73 1 0 0 0 0 7 32 2 0 0 0 0 8 34 1 0 0 0 0 8 74 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 9 17 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 10 35 1 0 0 0 0 11 15 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 12 19 1 0 0 0 0 12 22 1 0 0 0 0 12 36 1 0 0 0 0 13 16 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 18 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 16 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 19 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 24 2 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 21 54 1 0 0 0 0 22 23 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 23 26 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 25 27 1 0 0 0 0 25 61 1 0 0 0 0 26 31 2 0 0 0 0 26 32 1 0 0 0 0 27 28 1 0 0 0 0 27 62 1 0 0 0 0 28 30 1 0 0 0 0 28 63 1 0 0 0 0 29 30 1 0 0 0 0 29 34 1 0 0 0 0 29 64 1 0 0 0 0 30 65 1 0 0 0 0 31 33 1 0 0 0 0 31 66 1 0 0 0 0 33 67 1 0 0 0 0 33 68 1 0 0 0 0 34 70 1 0 0 0 0 34 71 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

4-[2-[(1R,4aS,5R,8aS)-5,8a-dimethyl-2-methylidene-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one

4.2 InChl

InChI=1S/C26H40O8/c1-15-5-8-19-25(2,14-33-24-22(30)21(29)20(28)18(13-27)34-24)10-4-11-26(19,3)17(15)7-6-16-9-12-32-23(16)31/h9,17-22,24,27-30H,1,4-8,10-14H2,2-3H3/t17-,18-,19-,20-,21+,22-,24-,25+,26+/m1/s1

4.3 InChlKey

YGCYRQKJYWQXHG-RDNQFMDVSA-N

4.4 Canonical SMILES

CC1(CCCC2(C1CCC(=C)C2CCC3=CCOC3=O)C)COC4C(C(C(C(O4)CO)O)O)O

4.5 lsomeric SMILES

C[C@]1(CCC[C@@]2([C@@H]1CCC(=C)[C@H]2CCC3=CCOC3=O)C)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 37 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 0.5 0.866025 0 0
M  V30 2 C -7.77156e-16 1.73205 0 0
M  V30 3 C -1.33227e-15 2.73205 0 0
M  V30 4 C -0.866025 3.23205 0 0
M  V30 5 C -1.73205 2.73205 0 0
M  V30 6 C -1.73205 1.73205 0 0
M  V30 7 C -0.866025 1.23205 0 0
M  V30 8 C -0.866025 0.232051 0 0
M  V30 9 C -1.73205 -0.267949 0 0
M  V30 10 C -2.59808 0.232051 0 0
M  V30 11 C -3.4641 -0.267949 0 0
M  V30 12 C -2.59808 1.23205 0 0
M  V30 13 C -3.4641 1.73205 0 0
M  V30 14 C -4.33013 1.23205 0 0
M  V30 15 C -5.19615 1.73205 0 0
M  V30 16 C -5.30068 2.72657 0 0
M  V30 17 C -6.27883 2.93448 0 0
M  V30 18 O -6.77883 2.06846 0 0
M  V30 19 C -6.1097 1.32531 0 0
M  V30 20 O -6.31761 0.347167 0 0
M  V30 21 C -2.59808 2.23205 0 0
M  V30 22 C 1 1.73205 0 0
M  V30 23 O 1.5 0.866025 0 0
M  V30 24 C 1 1.27676e-15 0 0
M  V30 25 C 1.5 -0.866025 0 0
M  V30 26 C 1 -1.73205 0 0
M  V30 27 C 1.88738e-15 -1.73205 0 0
M  V30 28 C -0.5 -0.866025 0 0
M  V30 29 O 0 -0 0 0
M  V30 30 C -1.5 -0.866025 0 0
M  V30 31 O -2 -1.73205 0 0
M  V30 32 O -0.5 -2.59808 0 0
M  V30 33 O 1.5 -2.59808 0 0
M  V30 34 O 2.5 -0.866025 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 7
M  V30 3 1 2 3
M  V30 4 1 2 22
M  V30 5 1 3 4
M  V30 6 1 4 5
M  V30 7 1 5 6
M  V30 8 1 6 12
M  V30 9 1 6 7
M  V30 10 1 6 21
M  V30 11 1 7 8
M  V30 12 1 8 9
M  V30 13 1 9 10
M  V30 14 2 10 11
M  V30 15 1 10 12
M  V30 16 1 12 13
M  V30 17 1 13 14
M  V30 18 1 14 15
M  V30 19 1 15 19
M  V30 20 2 15 16
M  V30 21 1 16 17
M  V30 22 1 17 18
M  V30 23 1 18 19
M  V30 24 2 19 20
M  V30 25 1 22 23
M  V30 26 1 23 24
M  V30 27 1 24 29
M  V30 28 1 24 25
M  V30 29 1 25 26
M  V30 30 1 25 34
M  V30 31 1 26 27
M  V30 32 1 26 33
M  V30 33 1 27 28
M  V30 34 1 27 32
M  V30 35 1 28 29
M  V30 36 1 28 30
M  V30 37 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
穿心莲	all-grass of Common Androgrphis	Herba andrographitis

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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