CAS号:103629-72-7-柴胡次皂苷D - Prosapogenin D-科华智慧

1. 主信息

英文名:	Prosapogenin D
中文名:	柴胡次皂苷D
CAS编号:	103629-72-7
化学分子式：	C₃₆H₅₈O₈
化学分子量：	618.8 g/mol
SMILES：	CC1C(C(C(C(O1)OC2CCC3(C(C2(C)CO)CCC4(C3C=CC5=C6CC(CCC6(C(CC54C)O)CO)(C)C)C)C)O)O)O
来源：	-
结构类型：	-
其它名称或标识：	-

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≥98%	1200	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 102107 0 1 0 0 0 0 0999 V2000 4.1102 -0.0425 0.2288 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1147 2.6018 1.2097 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5084 3.3886 -1.2439 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3984 -0.3041 3.0419 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0421 -0.6573 -0.9282 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5492 -0.2056 2.6725 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7847 -2.0375 2.5625 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4612 -2.9702 -0.0364 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7197 1.1127 0.0504 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8018 0.1767 -0.2679 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7453 0.0544 -0.6077 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2407 1.6528 -0.5715 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2018 0.8650 -0.5553 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1459 2.5201 -0.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7874 1.9482 -0.4254 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3316 2.6917 0.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6049 -0.7791 -1.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6605 -0.5772 -0.1956 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2421 1.9504 -0.1392 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6454 0.7239 -0.8793 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.8936 0.1918 0.7526 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8829 -0.1891 -1.8327 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8072 0.9920 1.5986 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3268 -1.3412 -0.5382 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0902 -0.2648 1.1849 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9097 -0.8716 0.2483 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1767 1.5462 0.9875 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2072 0.9403 -2.1221 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6333 -1.6044 -0.3822 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1348 3.1229 -1.3857 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1948 2.4122 0.9887 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0438 0.2630 -0.2803 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5387 -2.2578 0.1815 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7379 -2.2609 -0.8102 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7225 -1.0989 -0.5182 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4783 -0.1883 2.1463 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2263 -2.1499 -2.2630 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4895 -3.5988 -0.6765 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5363 -0.0797 0.2745 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9455 -0.9081 1.4946 C 0 0 1 0 0 0 0 0 0 0 0 0 7.4586 -1.1210 1.5212 C 0 0 2 0 0 0 0 0 0 0 0 0 7.4726 -0.7395 -0.9539 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9628 -1.6494 0.1779 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8741 -1.2577 -2.3299 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7523 0.2806 -1.6844 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0286 1.7856 -1.6458 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7118 3.2999 0.2518 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2383 2.7350 -1.3389 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6271 3.7036 -0.1837 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4460 2.6577 1.2021 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8583 -1.7091 -0.6989 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9834 -1.0943 -2.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8749 2.2349 -0.9921 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7546 2.8942 0.1230 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5055 1.0847 -1.4559 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5231 -1.0216 -2.1498 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6246 0.3664 -2.7429 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4983 1.7340 2.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8689 1.2013 2.1049 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1349 0.0047 1.9348 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6554 -2.1867 -0.6605 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9886 0.5467 1.9045 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1057 -0.6450 1.3129 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4298 -1.0786 1.5013 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5773 1.5035 1.9000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8795 1.9210 -2.4803 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2203 0.7824 -2.5152 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5905 0.1804 -2.6090 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9060 -2.6515 -0.3336 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9304 2.8636 -2.4302 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5816 4.0336 -1.1390 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2762 2.5621 1.0786 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9143 1.6877 1.7567 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7240 3.3656 1.2521 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6660 0.6409 -1.2385 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8092 0.9773 0.0477 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8396 -3.0339 -0.1381 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8541 -2.5754 1.1810 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3277 -1.3450 0.3634 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4399 -0.9965 -1.3428 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0383 -1.1260 2.1549 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1559 0.5916 2.5127 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6102 3.4123 1.3943 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0552 -2.2162 -2.9771 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5255 -2.9594 -2.4964 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7118 -1.2032 -2.4503 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3436 -3.6436 -1.3617 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8716 -3.7381 0.3410 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8330 -4.4463 -0.9039 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9068 0.9496 0.3727 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7267 4.1182 -1.8483 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7675 -0.5209 3.9148 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4191 -1.8696 1.5087 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9591 -0.1746 1.7615 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8846 0.2701 -0.8288 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0568 -1.7159 0.1924 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9972 0.6574 2.6746 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3662 -2.1965 -2.5749 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9558 -1.4058 -2.4006 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5727 -0.5399 -3.1011 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7490 -2.1621 2.5509 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9746 -3.3682 -0.7595 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 39 1 0 0 0 0 2 27 1 0 0 0 0 2 83 1 0 0 0 0 3 30 1 0 0 0 0 3 91 1 0 0 0 0 4 36 1 0 0 0 0 4 92 1 0 0 0 0 5 39 1 0 0 0 0 5 42 1 0 0 0 0 6 40 1 0 0 0 0 6 97 1 0 0 0 0 7 41 1 0 0 0 0 7101 1 0 0 0 0 8 43 1 0 0 0 0 8102 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 9 23 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 17 1 0 0 0 0 10 25 1 0 0 0 0 11 24 1 0 0 0 0 11 45 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 12 46 1 0 0 0 0 13 18 1 0 0 0 0 13 19 1 0 0 0 0 13 28 1 0 0 0 0 14 16 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 15 20 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 22 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 18 26 2 0 0 0 0 18 29 1 0 0 0 0 19 27 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 20 22 1 0 0 0 0 20 55 1 0 0 0 0 21 26 1 0 0 0 0 21 27 1 0 0 0 0 21 32 1 0 0 0 0 21 36 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 23 58 1 0 0 0 0 23 59 1 0 0 0 0 23 60 1 0 0 0 0 24 29 2 0 0 0 0 24 61 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 25 64 1 0 0 0 0 26 33 1 0 0 0 0 27 65 1 0 0 0 0 28 66 1 0 0 0 0 28 67 1 0 0 0 0 28 68 1 0 0 0 0 29 69 1 0 0 0 0 30 70 1 0 0 0 0 30 71 1 0 0 0 0 31 72 1 0 0 0 0 31 73 1 0 0 0 0 31 74 1 0 0 0 0 32 35 1 0 0 0 0 32 75 1 0 0 0 0 32 76 1 0 0 0 0 33 34 1 0 0 0 0 33 77 1 0 0 0 0 33 78 1 0 0 0 0 34 35 1 0 0 0 0 34 37 1 0 0 0 0 34 38 1 0 0 0 0 35 79 1 0 0 0 0 35 80 1 0 0 0 0 36 81 1 0 0 0 0 36 82 1 0 0 0 0 37 84 1 0 0 0 0 37 85 1 0 0 0 0 37 86 1 0 0 0 0 38 87 1 0 0 0 0 38 88 1 0 0 0 0 38 89 1 0 0 0 0 39 40 1 0 0 0 0 39 90 1 0 0 0 0 40 41 1 0 0 0 0 40 93 1 0 0 0 0 41 43 1 0 0 0 0 41 94 1 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 42 95 1 0 0 0 0 43 96 1 0 0 0 0 44 98 1 0 0 0 0 44 99 1 0 0 0 0 44100 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(2R,3R,4S,5R,6R)-2-[[(3S,4R,4aR,6aR,6bS,8R,8aS,14aR,14bS)-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-6-methyloxane-3,4,5-triol

4.2 InChl

InChI=1S/C36H58O8/c1-20-27(40)28(41)29(42)30(43-20)44-26-11-12-32(4)23(33(26,5)18-37)10-13-34(6)24(32)9-8-21-22-16-31(2,3)14-15-36(22,19-38)25(39)17-35(21,34)7/h8-9,20,23-30,37-42H,10-19H2,1-7H3/t20-,23-,24-,25-,26+,27+,28+,29-,30+,32+,33+,34-,35-,36-/m1/s1

4.3 InChlKey

UAUUFLADFXKYAU-WQPKRVEVSA-N

4.4 Canonical SMILES

CC1C(C(C(C(O1)OC2CCC3(C(C2(C)CO)CCC4(C3C=CC5=C6CC(CCC6(C(CC54C)O)CO)(C)C)C)C)O)O)O

4.5 lsomeric SMILES

C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]4([C@@H]3C=CC5=C6CC(CC[C@@]6([C@@H](C[C@]54C)O)CO)(C)C)C)C)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 44 49 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 8.48705 1.96 0 0
M  V30 2 C 7.63834 1.47 0 0
M  V30 3 C 7.63834 0.49 0 0
M  V30 4 C 6.78964 -1.43618e-14 0 0
M  V30 5 C 5.94093 0.49 0 0
M  V30 6 C 5.94093 1.47 0 0
M  V30 7 O 6.78964 1.96 0 0
M  V30 8 O 5.09223 1.96 0 0
M  V30 9 C 4.24352 1.47 0 0
M  V30 10 C 4.24352 0.49 0 0
M  V30 11 C 3.39482 -6.52811e-15 0 0
M  V30 12 C 2.54611 0.49 0 0
M  V30 13 C 2.54611 1.47 0 0
M  V30 14 C 3.39482 1.96 0 0
M  V30 15 C 3.88482 2.8087 0 0
M  V30 16 C 2.90482 2.8087 0 0
M  V30 17 O 1.92482 2.8087 0 0
M  V30 18 C 1.69741 1.96 0 0
M  V30 19 C 0.848705 1.47 0 0
M  V30 20 C 0.848705 0.49 0 0
M  V30 21 C 1.69741 -3.15525e-15 0 0
M  V30 22 C 1.69741 -0.98 0 0
M  V30 23 C 0.848705 -1.47 0 0
M  V30 24 C -1.57763e-15 -0.98 0 0
M  V30 25 C -0.848705 -1.47 0 0
M  V30 26 C -0.848705 -2.45 0 0
M  V30 27 C -1.69741 -2.94 0 0
M  V30 28 C -2.54611 -2.45 0 0
M  V30 29 C -2.54611 -1.47 0 0
M  V30 30 C -1.69741 -0.98 0 0
M  V30 31 C -1.69741 2.93765e-15 0 0
M  V30 32 C -0.848705 0.49 0 0
M  V30 33 C 0 -0 0 0
M  V30 34 C 3.26406e-15 1.96 0 0
M  V30 35 O -2.54611 0.49 0 0
M  V30 36 C -2.54611 -0.49 0 0
M  V30 37 O -3.39482 -0.98 0 0
M  V30 38 C -2.18741 -3.7887 0 0
M  V30 39 C -1.20741 -3.7887 0 0
M  V30 40 C 8.16014e-16 0.98 0 0
M  V30 41 C 2.54611 -0.49 0 0
M  V30 42 O 5.09223 -7.83373e-15 0 0
M  V30 43 O 6.78964 -0.98 0 0
M  V30 44 O 8.48705 -1.95843e-14 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 3 4
M  V30 5 1 3 44
M  V30 6 1 4 5
M  V30 7 1 4 43
M  V30 8 1 5 6
M  V30 9 1 5 42
M  V30 10 1 6 7
M  V30 11 1 6 8
M  V30 12 1 8 9
M  V30 13 1 9 14
M  V30 14 1 9 10
M  V30 15 1 10 11
M  V30 16 1 11 12
M  V30 17 1 12 21
M  V30 18 1 12 13
M  V30 19 1 12 41
M  V30 20 1 13 14
M  V30 21 1 13 18
M  V30 22 1 14 15
M  V30 23 1 14 16
M  V30 24 1 16 17
M  V30 25 1 18 19
M  V30 26 1 19 20
M  V30 27 1 20 33
M  V30 28 1 20 21
M  V30 29 1 20 40
M  V30 30 1 21 22
M  V30 31 2 22 23
M  V30 32 1 23 24
M  V30 33 1 24 33
M  V30 34 2 24 25
M  V30 35 1 25 30
M  V30 36 1 25 26
M  V30 37 1 26 27
M  V30 38 1 27 28
M  V30 39 1 27 38
M  V30 40 1 27 39
M  V30 41 1 28 29
M  V30 42 1 29 30
M  V30 43 1 30 31
M  V30 44 1 30 36
M  V30 45 1 31 32
M  V30 46 1 31 35
M  V30 47 1 32 33
M  V30 48 1 33 34
M  V30 49 1 36 37
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