CAS号:20853-07-0-原七叶皂苷元 - Protoescigenin-科华智慧

1. 主信息

英文名:	Protoescigenin
中文名:	原七叶皂苷元
CAS编号:	20853-07-0
化学分子式：	C₃₀H₅₀O₆
化学分子量：	506.7 g/mol
SMILES：	CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CC(C2(C(C1O)O)CO)O)C)C)(C)CO)O)C)C
来源：	七叶娑罗子
结构类型：	N/A
其它名称或标识：	protoescigenin

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	10mg	HPLC≥98%	3532	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 86 90 0 1 0 0 0 0 0999 V2000 3.2679 1.1583 2.0004 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5445 -1.2256 -1.0163 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6564 1.9094 0.0495 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0045 -0.5406 0.4795 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8831 2.8526 -1.6427 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5270 1.1885 0.0246 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9386 0.7595 -0.0875 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6547 -0.6170 -0.3744 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2405 -0.6181 -0.5644 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5795 0.4453 0.4651 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8715 0.2333 0.5903 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7610 1.5741 0.9470 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2995 -0.5223 -0.4950 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8322 -0.5759 -0.5459 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5206 0.8184 -0.4440 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2584 1.6467 0.6469 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3803 1.7771 0.6383 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4491 0.2083 0.6844 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8817 -1.4047 -1.4544 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7469 -2.0997 -0.4377 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9123 1.6580 0.7194 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8587 1.6173 -1.3882 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6103 -1.3302 -1.3266 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3839 -1.6290 0.4394 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0196 -1.1976 0.3088 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5283 -0.2487 1.8609 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6758 -0.1095 -1.9604 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0753 0.6602 -0.3405 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9763 -2.3004 0.4557 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9152 -1.8095 0.3723 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5819 -0.4359 0.6089 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2610 1.5990 -1.7697 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1316 1.3258 -0.1323 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8316 0.4636 2.1721 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3448 -2.7865 1.4886 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3304 -2.4445 -0.9720 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5301 -1.1971 0.5484 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5244 -0.2583 1.5143 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3663 2.5939 1.0304 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6749 1.1370 1.9449 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0903 -0.9543 -1.5462 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7236 2.2284 1.4505 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4371 2.2068 -0.2752 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0231 2.2868 1.5434 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1727 2.4663 -0.1813 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1221 -1.0446 -2.4585 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1717 -2.4607 -1.4220 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9638 -2.7496 -0.0285 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9589 -2.5097 -1.4341 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3004 2.6838 0.6971 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1358 1.2278 -2.1094 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8087 1.6874 -1.9098 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5819 2.6549 -1.1752 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1565 -1.9918 -1.9962 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1226 -1.3669 1.4667 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8967 -2.5952 0.2481 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8626 -1.4538 0.9627 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0146 -1.2134 1.8409 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5180 -0.4558 2.2654 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0492 0.3765 2.6186 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0701 -0.5265 -2.7674 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6988 -0.4012 -2.2028 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6545 0.9761 -2.0507 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4919 0.4425 -1.3328 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4243 -3.2695 0.2033 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6577 -2.3672 1.5033 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4170 -0.1284 1.6467 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2000 1.7460 -1.9821 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6979 1.0751 -2.6276 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9047 1.2632 -1.1983 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8442 2.3280 0.2026 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3369 -0.2550 2.8360 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5446 1.4677 2.5004 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9079 0.3594 2.3492 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1638 1.4775 2.2004 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4265 -2.9603 1.4763 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0824 -2.3979 2.4791 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8515 -3.7584 1.3735 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4030 -2.6681 -0.9903 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7973 -3.3872 -1.1407 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1234 -1.7929 -1.8255 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3709 -0.7136 -1.0186 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5106 2.5450 -0.6706 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3763 0.3445 0.6347 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7324 3.3367 -2.4722 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7870 1.6565 0.8358 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 75 1 0 0 0 0 2 25 1 0 0 0 0 2 82 1 0 0 0 0 3 28 1 0 0 0 0 3 83 1 0 0 0 0 4 31 1 0 0 0 0 4 84 1 0 0 0 0 5 32 1 0 0 0 0 5 85 1 0 0 0 0 6 33 1 0 0 0 0 6 86 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 7 22 1 0 0 0 0 8 9 1 0 0 0 0 8 19 1 0 0 0 0 8 37 1 0 0 0 0 9 11 1 0 0 0 0 9 20 1 0 0 0 0 9 27 1 0 0 0 0 10 13 1 0 0 0 0 10 17 1 0 0 0 0 10 26 1 0 0 0 0 11 16 1 0 0 0 0 11 18 1 0 0 0 0 11 38 1 0 0 0 0 12 16 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 14 1 0 0 0 0 13 23 2 0 0 0 0 14 15 1 0 0 0 0 14 24 1 0 0 0 0 14 41 1 0 0 0 0 15 21 1 0 0 0 0 15 28 1 0 0 0 0 15 32 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 21 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 25 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 19 23 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 29 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 50 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 54 1 0 0 0 0 24 30 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 25 29 1 0 0 0 0 25 57 1 0 0 0 0 26 58 1 0 0 0 0 26 59 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 31 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 35 1 0 0 0 0 30 36 1 0 0 0 0 31 67 1 0 0 0 0 32 68 1 0 0 0 0 32 69 1 0 0 0 0 33 70 1 0 0 0 0 33 71 1 0 0 0 0 34 72 1 0 0 0 0 34 73 1 0 0 0 0 34 74 1 0 0 0 0 35 76 1 0 0 0 0 35 77 1 0 0 0 0 35 78 1 0 0 0 0 36 79 1 0 0 0 0 36 80 1 0 0 0 0 36 81 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(3R,4R,4aR,5R,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-4a,9-bis(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-3,4,5,10-tetrol

4.2 InChl

InChI=1S/C30H50O6/c1-25(2)13-18-17-7-8-20-26(3)11-10-21(33)27(4,15-31)19(26)9-12-28(20,5)29(17,6)14-22(34)30(18,16-32)24(36)23(25)35/h7,18-24,31-36H,8-16H2,1-6H3/t18-,19+,20+,21-,22+,23-,24-,26-,27+,28+,29+,30-/m0/s1

4.3 InChlKey

VKJLHZZPVLQJKG-JAGYOTNFSA-N

4.4 Canonical SMILES

CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CC(C2(C(C1O)O)CO)O)C)C)(C)CO)O)C)C

4.5 lsomeric SMILES

C[C@]12CC[C@@H]([C@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@@]5([C@H]4CC([C@H]([C@@H]5O)O)(C)C)CO)O)C)C)(C)CO)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 40 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 0.919929 -0.705887 0 0
M  V30 2 C -3.70074e-16 -0.952381 0 0
M  V30 3 C -0.824786 -1.42857 0 0
M  V30 4 C -1.64957 -0.952381 0 0
M  V30 5 C -2.47436 -1.42857 0 0
M  V30 6 C -2.47436 -2.38095 0 0
M  V30 7 C -3.29914 -2.85714 0 0
M  V30 8 C -4.12393 -2.38095 0 0
M  V30 9 C -4.94872 -2.85714 0 0
M  V30 10 C -4.94872 -3.80952 0 0
M  V30 11 C -5.7735 -4.28571 0 0
M  V30 12 C -6.59829 -3.80952 0 0
M  V30 13 C -6.59829 -2.85714 0 0
M  V30 14 C -5.7735 -2.38095 0 0
M  V30 15 C -5.7735 -1.42857 0 0
M  V30 16 C -4.94872 -0.952381 0 0
M  V30 17 C -4.12393 -1.42857 0 0
M  V30 18 C -3.29914 -0.952381 0 0
M  V30 19 C -3.29914 3.17207e-15 0 0
M  V30 20 C -2.47436 0.47619 0 0
M  V30 21 C -1.64957 1.26883e-15 0 0
M  V30 22 C -0.824786 0.47619 0 0
M  V30 23 C 0 -0 0 0
M  V30 24 O 0.824786 0.47619 0 0
M  V30 25 O -0.824786 1.42857 0 0
M  V30 26 C -1.64957 1.90476 0 0
M  V30 27 O -0.824786 2.38095 0 0
M  V30 28 O -2.47436 1.42857 0 0
M  V30 29 C -4.94872 4.22942e-15 0 0
M  V30 30 C -4.12393 -0.47619 0 0
M  V30 31 C -7.07448 -2.03236 0 0
M  V30 32 C -7.55067 -2.85714 0 0
M  V30 33 O -8.02686 -2.03236 0 0
M  V30 34 O -7.42307 -4.28571 0 0
M  V30 35 C -4.12393 -3.33333 0 0
M  V30 36 C -0.124311 -1.89661 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 23
M  V30 3 1 2 3
M  V30 4 1 2 36
M  V30 5 1 3 4
M  V30 6 1 4 21
M  V30 7 1 4 5
M  V30 8 1 5 18
M  V30 9 2 5 6
M  V30 10 1 6 7
M  V30 11 1 7 8
M  V30 12 1 8 17
M  V30 13 1 8 9
M  V30 14 1 9 14
M  V30 15 1 9 10
M  V30 16 1 9 35
M  V30 17 1 10 11
M  V30 18 1 11 12
M  V30 19 1 12 13
M  V30 20 1 12 34
M  V30 21 1 13 14
M  V30 22 1 13 31
M  V30 23 1 13 32
M  V30 24 1 14 15
M  V30 25 1 15 16
M  V30 26 1 16 17
M  V30 27 1 17 18
M  V30 28 1 17 30
M  V30 29 1 18 19
M  V30 30 1 18 29
M  V30 31 1 19 20
M  V30 32 1 20 21
M  V30 33 1 20 28
M  V30 34 1 21 22
M  V30 35 1 21 26
M  V30 36 1 22 23
M  V30 37 1 22 25
M  V30 38 1 23 24
M  V30 39 1 26 27
M  V30 40 1 32 33
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