CAS号:59219-65-7-豨莶苷 - Darutoside-科华智慧

1. 主信息

英文名:	Darutoside
中文名:	豨莶苷
CAS编号:	59219-65-7
化学分子式：	C₂₆H₄₄O₈
化学分子量：	484.6 g/mol
SMILES：	CC1(C2CCC3=CC(CCC3C2(CCC1OC4C(C(C(C(O4)CO)O)O)O)C)(C)C(CO)O)C
来源：	豨莶
结构类型：	二萜类
其它名称或标识：	darutoside

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%	960	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 78 81 0 1 0 0 0 0 0999 V2000 -2.7515 -0.4756 1.0103 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8309 -1.8022 -1.2844 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4633 0.7959 0.0632 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3206 -1.7124 1.6509 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1547 -2.8353 0.3241 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0621 -2.3822 0.1750 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6467 -0.1055 -1.5076 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9827 3.1696 -1.2218 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4768 -0.1892 0.0387 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7669 0.9968 0.8018 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6393 0.6931 1.4474 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6548 0.4399 -0.8189 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4559 -0.8651 -0.9100 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7676 1.6970 1.7470 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5287 -0.0505 0.4094 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6049 1.2539 0.0492 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8444 -1.2589 -0.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3799 -0.5897 -1.7190 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9648 2.2552 0.9766 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0521 -1.2632 0.9992 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6733 0.2831 -1.0314 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7355 -0.0827 -2.2035 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5797 -0.0797 2.7828 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3484 2.0392 1.7743 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9437 1.1474 -0.0274 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1944 -0.9761 -0.3185 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8750 1.0610 -1.5988 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8210 -0.4768 0.0650 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2005 -0.6111 0.7569 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8058 -1.5736 0.4700 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0597 -1.5454 -0.4042 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5312 0.8694 -0.8830 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.6285 -0.1304 -0.5106 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0499 2.3040 -0.8807 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5395 1.7378 0.0168 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2018 1.1686 -1.5095 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8907 -1.7620 -1.3677 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2172 -0.1836 -1.7374 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2933 2.5342 2.2682 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1196 1.0112 2.5250 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7501 0.6699 -0.3931 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6724 -2.0394 0.5277 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5025 -1.7272 -0.9632 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5291 -1.5454 -1.2114 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7542 -0.8077 -2.5933 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6272 3.1069 0.3715 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6902 2.6548 1.6957 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3097 -1.6548 1.6902 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4223 -2.1363 0.4526 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8856 -0.8876 1.5997 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5614 0.8023 -2.8320 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1914 -0.8298 -2.8639 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3584 -1.1391 2.6529 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1574 0.3453 3.4701 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5457 -0.0410 3.3017 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8430 2.5833 2.5782 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3856 2.6936 0.8961 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3815 1.8784 2.1037 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5470 1.7786 0.6219 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3728 -1.5574 0.1167 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4682 0.4519 -2.2900 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5459 1.4427 -0.8215 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5349 1.9397 -2.1619 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4428 -0.6892 -0.9439 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1971 -0.4324 0.3399 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9073 0.2410 1.3721 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0735 -1.4764 1.5289 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1728 -2.5853 -0.8202 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8536 -1.9596 -1.3981 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1271 0.6576 -1.8824 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0956 0.1515 0.4410 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9807 -1.4666 2.3214 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9043 -2.9395 -0.6098 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8582 2.4402 -1.6054 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4046 2.5888 0.1155 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2547 -2.0496 1.0683 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2395 -0.3411 -2.3587 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3334 4.0765 -1.2096 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 28 1 0 0 0 0 2 26 1 0 0 0 0 2 68 1 0 0 0 0 3 28 1 0 0 0 0 3 32 1 0 0 0 0 4 29 1 0 0 0 0 4 72 1 0 0 0 0 5 30 1 0 0 0 0 5 73 1 0 0 0 0 6 31 1 0 0 0 0 6 76 1 0 0 0 0 7 33 1 0 0 0 0 7 77 1 0 0 0 0 8 34 1 0 0 0 0 8 78 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 20 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 23 1 0 0 0 0 11 24 1 0 0 0 0 12 16 1 0 0 0 0 12 18 1 0 0 0 0 12 36 1 0 0 0 0 13 17 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 19 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 17 1 0 0 0 0 15 41 1 0 0 0 0 16 19 1 0 0 0 0 16 25 2 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 20 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 22 1 0 0 0 0 21 25 1 0 0 0 0 21 26 1 0 0 0 0 21 27 1 0 0 0 0 22 51 1 0 0 0 0 22 52 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 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 26 29 1 0 0 0 0 26 60 1 0 0 0 0 27 61 1 0 0 0 0 27 62 1 0 0 0 0 27 63 1 0 0 0 0 28 30 1 0 0 0 0 28 64 1 0 0 0 0 29 65 1 0 0 0 0 29 66 1 0 0 0 0 30 31 1 0 0 0 0 30 67 1 0 0 0 0 31 33 1 0 0 0 0 31 69 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 32 70 1 0 0 0 0 33 71 1 0 0 0 0 34 74 1 0 0 0 0 34 75 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(2R,3R,4S,5S,6R)-2-[[(2R,4aS,4bR,7S,10aS)-7-[(1R)-1,2-dihydroxyethyl]-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

4.2 InChl

InChI=1S/C26H44O8/c1-24(2)17-6-5-14-11-25(3,18(29)13-28)9-7-15(14)26(17,4)10-8-19(24)34-23-22(32)21(31)20(30)16(12-27)33-23/h11,15-23,27-32H,5-10,12-13H2,1-4H3/t15-,16-,17-,18+,19-,20-,21+,22-,23+,25+,26+/m1/s1

4.3 InChlKey

QWWPCQGHWWNGET-LCVVDEIYSA-N

4.4 Canonical SMILES

CC1(C2CCC3=CC(CCC3C2(CCC1OC4C(C(C(C(O4)CO)O)O)O)C)(C)C(CO)O)C

4.5 lsomeric SMILES

C[C@@]1(CC[C@@H]2C(=C1)CC[C@H]3[C@]2(CC[C@H](C3(C)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C)[C@H](CO)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 -0.766125 0.258819 0 0
M  V30 2 C -1.73205 1.88738e-15 0 0
M  V30 3 C -2.59808 -0.5 0 0
M  V30 4 C -2.59808 -1.5 0 0
M  V30 5 C -3.4641 -2 0 0
M  V30 6 C -4.33013 -1.5 0 0
M  V30 7 C -5.19615 -2 0 0
M  V30 8 C -6.06218 -1.5 0 0
M  V30 9 C -6.06218 -0.5 0 0
M  V30 10 C -5.19615 8.43769e-15 0 0
M  V30 11 C -4.33013 -0.5 0 0
M  V30 12 C -3.4641 5.66214e-15 0 0
M  V30 13 C -3.4641 1 0 0
M  V30 14 C -2.59808 1.5 0 0
M  V30 15 C -1.73205 1 0 0
M  V30 16 O -0.866025 1.5 0 0
M  V30 17 C 2.498e-16 1 0 0
M  V30 18 C 0.866025 1.5 0 0
M  V30 19 C 1.73205 1 0 0
M  V30 20 C 1.73205 -3.88578e-16 0 0
M  V30 21 C 0.866025 -0.5 0 0
M  V30 22 O 0 -0 0 0
M  V30 23 C 0.866025 -1.5 0 0
M  V30 24 O 1.73205 -2 0 0
M  V30 25 O 2.59808 -0.5 0 0
M  V30 26 O 2.59808 1.5 0 0
M  V30 27 O 0.866025 2.5 0 0
M  V30 28 C -4.33013 0.5 0 0
M  V30 29 C -7.06218 -1.5 0 0
M  V30 30 C -6.56218 -2.36603 0 0
M  V30 31 C -7.56218 -2.36603 0 0
M  V30 32 O -8.06218 -1.5 0 0
M  V30 33 O -6.06218 -3.23205 0 0
M  V30 34 C -1.86258 -0.991445 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 15
M  V30 3 1 2 3
M  V30 4 1 2 34
M  V30 5 1 3 12
M  V30 6 1 3 4
M  V30 7 1 4 5
M  V30 8 1 5 6
M  V30 9 1 6 11
M  V30 10 2 6 7
M  V30 11 1 7 8
M  V30 12 1 8 9
M  V30 13 1 8 29
M  V30 14 1 8 30
M  V30 15 1 9 10
M  V30 16 1 10 11
M  V30 17 1 11 12
M  V30 18 1 12 13
M  V30 19 1 12 28
M  V30 20 1 13 14
M  V30 21 1 14 15
M  V30 22 1 15 16
M  V30 23 1 16 17
M  V30 24 1 17 22
M  V30 25 1 17 18
M  V30 26 1 18 19
M  V30 27 1 18 27
M  V30 28 1 19 20
M  V30 29 1 19 26
M  V30 30 1 20 21
M  V30 31 1 20 25
M  V30 32 1 21 22
M  V30 33 1 21 23
M  V30 34 1 23 24
M  V30 35 1 30 31
M  V30 36 1 30 33
M  V30 37 1 31 32
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
白果	Ginkgo seed	Semen Ginkgo
百合	Bulb of Greenish Lily	Bulbus Lilii
白花蛇舌草	all - grass of Spreading Hedyotis	Herba Hedyotis Diffusae
柴胡	root of Chinese Thorowax	Radix Bupleuri
大枣	Jujube Chinese date	Fructus Zizyphi Jujubae
大皂荚	Gleditsiae Fructus	-
党参	root Pilose Asiabell	Radix Codonopsis pilosulae
鹅不食草	Small Centipeda Herb	Herba Centipedae
枸杞子	fruit of Chinese Wolfberry	Fructus Lycii
骨碎补	rhizome of Heartleaf Dryria	Rhizoma Dryriae

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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