CAS号:6926-08-5-哈巴苷 - CID 10044294-科华智慧

1. 主信息

英文名:	CID 10044294
中文名:	哈巴苷
CAS编号:	6926-08-5
化学分子式：	C₁₅H₂₄O₁₀
化学分子量：	364.34 g/mol
SMILES：	CC1(CC(C2(C1C(OC=C2)OC3C(C(C(C(O3)CO)O)O)O)O)O)O
来源：	玄参夏至草纤花耳草冬青叶兔唇花
结构类型：	单萜类
其它名称或标识：	ajugol harpagide leonuride myoporoside

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%	196	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 49 51 0 1 0 0 0 0 0999 V2000 -4.4803 -0.5502 0.8829 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3822 -2.2564 -1.1573 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2396 -1.0113 0.2824 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6662 0.4590 1.8285 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7764 1.6469 -0.7276 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7329 0.6611 -0.3635 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4111 -2.5453 1.2517 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9162 -1.9266 -0.1701 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3823 0.9261 -0.2049 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9707 3.3767 -0.7160 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1570 -0.7351 0.2493 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3119 0.2249 0.6143 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4913 -1.1299 -1.2193 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4935 1.0475 -0.6650 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2819 0.0567 -1.8125 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7956 -0.0519 0.4920 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3218 -1.5408 -2.1063 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9972 1.0616 1.8109 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5282 -0.4434 0.5146 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7651 1.0991 2.3267 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5738 -1.5296 0.2622 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9924 -0.9654 0.3427 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1282 0.3109 -0.4878 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9991 1.2921 -0.1642 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0459 2.5233 -1.0636 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2121 -1.6334 0.8819 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7448 1.8470 -0.7305 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2387 -0.2608 -2.2437 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7217 0.5596 -2.6097 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6691 0.7820 -0.2103 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6005 -0.7295 -2.2428 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8053 -2.4137 -1.6923 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6768 -1.8405 -3.0995 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7942 1.6265 2.2848 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2370 0.0593 0.9302 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6518 -2.4773 -2.0653 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5973 -0.1144 1.5598 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5175 1.6435 3.2270 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8486 2.0919 -1.5892 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4140 -2.0036 -0.7143 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2829 -0.7799 1.3841 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1189 0.0437 -1.5525 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0609 1.6314 0.8788 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9314 2.2541 -2.1188 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9749 3.0862 -0.9411 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4982 -2.8738 1.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8019 -2.7428 0.3462 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5564 1.5811 -0.9013 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1469 2.8708 -0.8228 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 35 1 0 0 0 0 2 13 1 0 0 0 0 2 36 1 0 0 0 0 3 16 1 0 0 0 0 3 19 1 0 0 0 0 4 16 1 0 0 0 0 4 20 1 0 0 0 0 5 14 1 0 0 0 0 5 39 1 0 0 0 0 6 19 1 0 0 0 0 6 24 1 0 0 0 0 7 21 1 0 0 0 0 7 46 1 0 0 0 0 8 22 1 0 0 0 0 8 47 1 0 0 0 0 9 23 1 0 0 0 0 9 48 1 0 0 0 0 10 25 1 0 0 0 0 10 49 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 16 1 0 0 0 0 11 26 1 0 0 0 0 12 14 1 0 0 0 0 12 18 1 0 0 0 0 13 15 1 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 18 20 2 0 0 0 0 18 34 1 0 0 0 0 19 21 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 21 22 1 0 0 0 0 21 40 1 0 0 0 0 22 23 1 0 0 0 0 22 41 1 0 0 0 0 23 24 1 0 0 0 0 23 42 1 0 0 0 0 24 25 1 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(1S,4aS,5R,7S)-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4a,5,7-triol

4.2 InChl

InChI=1S/C15H24O10/c1-14(21)4-7(17)15(22)2-3-23-13(11(14)15)25-12-10(20)9(19)8(18)6(5-16)24-12/h2-3,6-13,16-22H,4-5H2,1H3/t6-,7-,8-,9+,10-,11?,12+,13+,14+,15-/m1/s1

4.3 InChlKey

XUWSHXDEJOOIND-ZATIHQEFSA-N

4.4 Canonical SMILES

CC1(CC(C2(C1C(OC=C2)OC3C(C(C(C(O3)CO)O)O)O)O)O)O

4.5 lsomeric SMILES

C[C@@]1(C[C@H]([C@]2(C1[C@@H](OC=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 27 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 2.67338 1.03048 0 0
M  V30 2 C 3.67201 0.978148 0 0
M  V30 3 C 4.66654 1.08268 0 0
M  V30 4 C 5.07327 0.169131 0 0
M  V30 5 C 4.33013 -0.5 0 0
M  V30 6 C 3.4641 -1.13798e-15 0 0
M  V30 7 C 2.59808 -0.5 0 0
M  V30 8 O 2.59808 -1.5 0 0
M  V30 9 C 3.4641 -2 0 0
M  V30 10 C 4.33013 -1.5 0 0
M  V30 11 O 1.73205 -8.88178e-16 0 0
M  V30 12 C 0.866025 -0.5 0 0
M  V30 13 C 0.866025 -1.5 0 0
M  V30 14 C -2.22045e-16 -2 0 0
M  V30 15 C -0.866025 -1.5 0 0
M  V30 16 C -0.866025 -0.5 0 0
M  V30 17 O 0 -0 0 0
M  V30 18 C -1.73205 -3.05311e-16 0 0
M  V30 19 O -1.73205 1 0 0
M  V30 20 O -1.73205 -2 0 0
M  V30 21 O -3.60822e-16 -3 0 0
M  V30 22 O 1.73205 -2 0 0
M  V30 23 O 4.91791 -1.30902 0 0
M  V30 24 O 6.05142 -0.0387811 0 0
M  V30 25 O 3.92197 1.9464 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 6
M  V30 3 1 2 3
M  V30 4 1 2 25
M  V30 5 1 3 4
M  V30 6 1 4 5
M  V30 7 1 4 24
M  V30 8 1 5 10
M  V30 9 1 5 6
M  V30 10 1 5 23
M  V30 11 1 6 7
M  V30 12 1 7 8
M  V30 13 1 7 11
M  V30 14 1 8 9
M  V30 15 2 9 10
M  V30 16 1 11 12
M  V30 17 1 12 17
M  V30 18 1 12 13
M  V30 19 1 13 14
M  V30 20 1 13 22
M  V30 21 1 14 15
M  V30 22 1 14 21
M  V30 23 1 15 16
M  V30 24 1 15 20
M  V30 25 1 16 17
M  V30 26 1 16 18
M  V30 27 1 18 19
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