CAS号:52936-64-8-(3B,4A,16A)-3,16,23-三羟基齐墩果烷-12-烯-28-酸（儿茶酚）

1. 主信息

英文名:	Caulophyllogenin
中文名:	(3B,4A,16A)-3,16,23-三羟基齐墩果烷-12-烯-28-酸（儿茶酚）
CAS编号:	52936-64-8
化学分子式：	C₃₀H₄₈O₅
化学分子量：	488.7 g/mol
SMILES：	CC1(CCC2(C(C1)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)CO)O)C)C(=O)O)C
来源：	-
结构类型：	-
其它名称或标识：	(3beta,16alpha)-3,16,23-trihydroxyolean-12-en-28-oic acid caulophyllogenin

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%	1920	点击购买	2-8℃	现货	-

回顶

3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 83 87 0 1 0 0 0 0 0999 V2000 -3.1406 1.4784 -2.2715 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0840 -1.3457 -0.2419 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2347 0.2214 -2.6845 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6407 2.6571 1.2417 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5614 1.0314 2.4199 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7060 0.8701 0.2336 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3996 -0.5238 0.4967 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9581 -0.5130 0.8425 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7645 0.6056 -0.4478 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6718 0.3480 -0.2644 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6029 1.7316 -0.6989 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5492 -0.4529 0.3391 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0829 1.7725 -0.3110 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2426 0.2751 -0.2962 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0739 -0.5389 0.2243 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5394 -1.3940 1.4353 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5829 1.9357 -0.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4972 -1.9730 0.7378 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8247 0.8099 0.0089 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0599 1.8101 -0.8903 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5341 1.6583 1.5666 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6656 -1.2228 -0.3444 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9319 -1.3184 1.1682 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2485 -0.0169 2.2812 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0206 -2.0824 0.7382 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6093 0.0747 -1.9038 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5408 -1.6005 -0.7925 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2685 0.5685 -0.5278 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0370 -1.9705 -0.5941 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7715 0.9381 -1.5996 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9290 1.0213 0.8655 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8457 -0.7656 -0.0503 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9761 1.4819 1.3624 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1648 -3.1429 0.3973 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6165 -2.4286 -1.9464 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3694 -1.0518 -0.4645 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3578 -0.1184 -1.2122 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2243 2.7598 -0.7482 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5661 1.3508 -1.7245 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5841 2.3826 -1.0669 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2149 2.3038 0.6349 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4076 -0.9407 1.1933 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6837 -1.1255 2.4847 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8393 -2.4434 1.3349 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0941 2.6310 -1.1883 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5801 2.4216 0.4852 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1281 -2.4360 -0.1869 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1089 -2.5819 1.5633 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5011 2.8112 -0.8252 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2197 1.2140 2.2230 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4535 1.7319 2.1410 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2421 2.6982 1.3845 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3793 -1.6773 -1.3010 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5295 -2.0431 1.7181 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4564 -0.2772 2.9853 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1486 -0.4654 2.7073 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3970 1.0622 2.3414 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4406 -1.8357 1.7192 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3048 -3.1308 0.5775 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1607 -0.6938 -2.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5138 -0.3899 -2.2940 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3509 0.8814 -2.5986 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3808 -1.2643 -1.8178 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9292 -2.5082 -0.6982 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2966 0.5701 -1.6227 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9577 1.3667 -0.2285 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8641 0.8910 -1.6628 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4977 1.9927 -1.6836 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8098 0.5172 1.8245 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0099 1.1043 0.6998 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5478 2.0424 0.9674 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8554 -0.7694 1.0475 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8960 -0.8418 -0.3583 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3622 0.5451 -2.3821 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6450 -4.0341 0.0278 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7374 -2.8920 1.3740 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2155 -3.4127 0.5540 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0505 -3.2754 -2.3510 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6607 -2.7453 -1.8442 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5860 -1.6229 -2.6879 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4703 -1.0691 -1.0893 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5702 0.6335 -3.4987 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7493 3.1068 2.1066 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 74 1 0 0 0 0 2 22 1 0 0 0 0 2 81 1 0 0 0 0 3 30 1 0 0 0 0 3 82 1 0 0 0 0 4 33 1 0 0 0 0 4 83 1 0 0 0 0 5 33 2 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 6 21 1 0 0 0 0 7 8 1 0 0 0 0 7 16 1 0 0 0 0 7 36 1 0 0 0 0 8 10 1 0 0 0 0 8 18 1 0 0 0 0 8 24 1 0 0 0 0 9 12 1 0 0 0 0 9 17 1 0 0 0 0 9 26 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 10 37 1 0 0 0 0 11 13 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 15 1 0 0 0 0 12 23 2 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 22 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 15 19 1 0 0 0 0 15 27 1 0 0 0 0 15 42 1 0 0 0 0 16 23 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 20 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 25 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 20 1 0 0 0 0 19 28 1 0 0 0 0 19 33 1 0 0 0 0 20 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 25 1 0 0 0 0 22 53 1 0 0 0 0 23 54 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 27 29 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 28 32 1 0 0 0 0 28 65 1 0 0 0 0 28 66 1 0 0 0 0 29 32 1 0 0 0 0 29 34 1 0 0 0 0 29 35 1 0 0 0 0 30 67 1 0 0 0 0 30 68 1 0 0 0 0 31 69 1 0 0 0 0 31 70 1 0 0 0 0 31 71 1 0 0 0 0 32 72 1 0 0 0 0 32 73 1 0 0 0 0 34 75 1 0 0 0 0 34 76 1 0 0 0 0 34 77 1 0 0 0 0 35 78 1 0 0 0 0 35 79 1 0 0 0 0 35 80 1 0 0 0 0

回顶

4. 国际命名与标识

4.1 IUPAC Name

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

4.2 InChl

InChI=1S/C30H48O5/c1-25(2)13-14-30(24(34)35)19(15-25)18-7-8-21-26(3)11-10-22(32)27(4,17-31)20(26)9-12-28(21,5)29(18,6)16-23(30)33/h7,19-23,31-33H,8-17H2,1-6H3,(H,34,35)/t19-,20+,21+,22-,23+,26-,27-,28+,29+,30+/m0/s1

4.3 InChlKey

FABOBEOYNMHSHB-UAWZMHPWSA-N

4.4 Canonical SMILES

CC1(CCC2(C(C1)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)CO)O)C)C(=O)O)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(CC5)(C)C)C(=O)O)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 35 39 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 2.71753 2.34564 0 0
M  V30 2 C 2.47134 1.42683 0 0
M  V30 3 C 2.47134 0.47561 0 0
M  V30 4 C 1.64756 2.27054e-15 0 0
M  V30 5 C 0.82378 0.47561 0 0
M  V30 6 C 0.82378 1.42683 0 0
M  V30 7 C 1.64756 1.90244 0 0
M  V30 8 C -2.58736e-15 1.90244 0 0
M  V30 9 C -3.69623e-15 2.85366 0 0
M  V30 10 C -0.82378 3.32927 0 0
M  V30 11 C -1.64756 2.85366 0 0
M  V30 12 C -2.47134 3.32927 0 0
M  V30 13 C -2.47134 4.28049 0 0
M  V30 14 C -3.29512 4.7561 0 0
M  V30 15 C -4.1189 4.28049 0 0
M  V30 16 C -4.1189 3.32927 0 0
M  V30 17 C -3.29512 2.85366 0 0
M  V30 18 C -3.29512 1.90244 0 0
M  V30 19 C -2.47134 1.42683 0 0
M  V30 20 C -1.64756 1.90244 0 0
M  V30 21 C -0.82378 1.42683 0 0
M  V30 22 C -0.82378 0.47561 0 0
M  V30 23 C 0 -0 0 0
M  V30 24 O 2.37615e-16 -0.95122 0 0
M  V30 25 C -2.47134 0.47561 0 0
M  V30 26 C -1.64756 0.95122 0 0
M  V30 27 C -5.07012 3.32927 0 0
M  V30 28 C -4.59451 2.50549 0 0
M  V30 29 O -5.54573 2.50549 0 0
M  V30 30 O -4.94268 4.7561 0 0
M  V30 31 C -1.64756 3.80488 0 0
M  V30 32 C 0.82378 -1.42683 0 0
M  V30 33 O 2.64016e-15 -1.90244 0 0
M  V30 34 O 1.64756 -1.90244 0 0
M  V30 35 C 3.22599 0.847764 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 35
M  V30 5 1 3 4
M  V30 6 1 4 5
M  V30 7 1 5 23
M  V30 8 1 5 6
M  V30 9 1 5 32
M  V30 10 1 6 7
M  V30 11 1 6 8
M  V30 12 1 8 21
M  V30 13 2 8 9
M  V30 14 1 9 10
M  V30 15 1 10 11
M  V30 16 1 11 20
M  V30 17 1 11 12
M  V30 18 1 12 17
M  V30 19 1 12 13
M  V30 20 1 12 31
M  V30 21 1 13 14
M  V30 22 1 14 15
M  V30 23 1 15 16
M  V30 24 1 15 30
M  V30 25 1 16 17
M  V30 26 1 16 27
M  V30 27 1 16 28
M  V30 28 1 17 18
M  V30 29 1 18 19
M  V30 30 1 19 20
M  V30 31 1 20 21
M  V30 32 1 20 26
M  V30 33 1 21 22
M  V30 34 1 21 25
M  V30 35 1 22 23
M  V30 36 1 23 24
M  V30 37 1 28 29
M  V30 38 2 32 33
M  V30 39 1 32 34
M  V30 END BOND
M  V30 END CTAB
M  END

回顶

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

回顶

6. 相关药材

中文名称	英文名称	拉丁文名称
墨旱莲	all-grass of Yerbadetajo	herba ecliptae

回顶

7. 相关靶点

基因靶点

靶点位置

参考文献

回顶

8. 相关疾病

疾病名称

疾病类型