CAS号:472-15-1-白桦脂酸 - Betulinic Acid-科华智慧

1. 主信息

英文名:	Betulinic Acid
中文名:	白桦脂酸
CAS编号:	472-15-1
化学分子式：	C₃₀H₄₈O₃
化学分子量：	456.7 g/mol
SMILES：	CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)O)C)C(=O)O
来源：	枇杷女贞薄荷牡丹密花豆
结构类型：	三萜类
其它名称或标识：	3 Epi betulinic Acid 3-epi-betulinic acid 3-Hydroxy-lup-20(29)-en-28-oic Acid 3-hydroxylup-20(29)-en-28-oic acid betulic acid

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%	98	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 81 85 0 1 0 0 0 0 0999 V2000 -7.0556 1.1972 -0.4045 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7291 -2.7463 1.0518 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4378 -1.1664 2.0678 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6392 -0.9517 0.0643 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8148 -0.8125 -0.6589 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3215 0.4773 0.1200 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6849 0.2334 0.1522 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8561 0.5186 0.5585 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1252 0.3112 -0.4016 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6313 -0.4948 -0.3678 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8142 -1.0635 -0.3353 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5666 -1.9249 -0.7159 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4175 1.5042 0.8389 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5816 -2.1812 -0.7323 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9898 1.5963 0.2427 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0331 -1.9122 -0.2701 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0533 -2.0779 -1.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2032 -0.4343 -0.2987 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1579 1.2522 0.2490 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4221 1.9464 0.2753 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4650 -1.5530 1.4914 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6557 -0.3468 -2.1467 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2232 -0.7184 -0.8137 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5212 0.6430 -0.1584 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0363 0.2424 2.0704 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6440 1.0391 -0.5432 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9438 2.0515 0.3562 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9517 -1.6362 1.0634 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7913 -0.9992 1.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8154 -1.2876 -1.4447 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0569 2.6807 -0.1802 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1682 2.9381 -1.6537 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8765 3.6749 0.7018 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3625 0.8262 -0.9194 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7403 -0.1064 1.1842 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0559 0.5899 -1.4580 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4044 -0.1679 -1.3971 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1884 -2.9518 -0.6405 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5705 -1.6810 -1.7820 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3265 1.2693 1.9037 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8549 2.5060 0.7849 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0594 -2.8689 -1.4085 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5913 -2.6711 0.2440 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9470 2.0790 -0.7399 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5592 2.2615 0.8968 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5640 -2.6021 -0.9327 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1369 -2.3287 0.7349 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5105 -3.0735 -1.1326 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0954 -1.7945 -2.2461 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0668 1.1917 1.3414 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1137 2.2710 -0.7272 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9995 2.6726 0.9797 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0217 -2.5310 1.4685 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1095 -0.9144 2.1646 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4144 -1.7456 1.9868 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1253 -1.0901 -2.7487 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1275 0.6019 -2.2522 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6135 -0.2093 -2.6537 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2330 -0.5951 -1.9044 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9970 -1.4522 -0.5685 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1118 0.4786 0.7528 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1488 1.2598 -0.8071 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1729 0.5630 2.6578 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8815 0.7858 2.5003 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2142 -0.8104 2.2939 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4033 1.3131 -1.5799 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2978 1.9499 1.3877 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2494 3.0637 0.0606 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8814 -1.0982 0.9395 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3978 -1.9958 1.2326 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6022 -0.3583 1.8712 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4055 -0.9970 -2.4183 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6259 -2.3563 -1.3041 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9040 -1.1809 -1.4990 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4794 0.8164 -1.1913 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0316 2.4532 -2.1136 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2653 2.6108 -2.1783 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2737 4.0104 -1.8575 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8309 -3.1313 1.9483 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8021 4.7081 0.3794 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7980 3.4808 1.7663 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 1 75 1 0 0 0 0 2 28 1 0 0 0 0 2 79 1 0 0 0 0 3 28 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 12 1 0 0 0 0 4 21 1 0 0 0 0 5 7 1 0 0 0 0 5 14 1 0 0 0 0 5 22 1 0 0 0 0 6 8 1 0 0 0 0 6 13 1 0 0 0 0 6 34 1 0 0 0 0 7 9 1 0 0 0 0 7 15 1 0 0 0 0 7 35 1 0 0 0 0 8 10 1 0 0 0 0 8 20 1 0 0 0 0 8 25 1 0 0 0 0 9 11 1 0 0 0 0 9 19 1 0 0 0 0 9 36 1 0 0 0 0 10 16 1 0 0 0 0 10 18 1 0 0 0 0 10 37 1 0 0 0 0 11 17 1 0 0 0 0 11 23 1 0 0 0 0 11 28 1 0 0 0 0 12 16 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 15 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 17 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 26 1 0 0 0 0 18 29 1 0 0 0 0 18 30 1 0 0 0 0 19 24 1 0 0 0 0 19 31 1 0 0 0 0 19 50 1 0 0 0 0 20 27 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 23 24 1 0 0 0 0 23 59 1 0 0 0 0 23 60 1 0 0 0 0 24 61 1 0 0 0 0 24 62 1 0 0 0 0 25 63 1 0 0 0 0 25 64 1 0 0 0 0 25 65 1 0 0 0 0 26 27 1 0 0 0 0 26 66 1 0 0 0 0 27 67 1 0 0 0 0 27 68 1 0 0 0 0 29 69 1 0 0 0 0 29 70 1 0 0 0 0 29 71 1 0 0 0 0 30 72 1 0 0 0 0 30 73 1 0 0 0 0 30 74 1 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 32 76 1 0 0 0 0 32 77 1 0 0 0 0 32 78 1 0 0 0 0 33 80 1 0 0 0 0 33 81 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid

4.2 InChl

InChI=1S/C30H48O3/c1-18(2)19-10-15-30(25(32)33)17-16-28(6)20(24(19)30)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h19-24,31H,1,8-17H2,2-7H3,(H,32,33)/t19-,20+,21-,22+,23-,24+,27-,28+,29+,30-/m0/s1

4.3 InChlKey

QGJZLNKBHJESQX-FZFNOLFKSA-N

4.4 Canonical SMILES

CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)O)C)C(=O)O

4.5 lsomeric SMILES

CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)C(=O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 37 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 4.05615 1.85172 0 0
M  V30 2 C 3.13875 2.09725 0 0
M  V30 3 C 2.89269 3.01452 0 0
M  V30 4 C 2.46741 1.42553 0 0
M  V30 5 C 2.46768 0.475838 0 0
M  V30 6 C 1.64598 0.000470043 0 0
M  V30 7 C 0.822853 0.475369 0 0
M  V30 8 C 0.822582 1.42506 0 0
M  V30 9 C -0.000542572 1.89996 0 0
M  V30 10 C -0.00081394 2.85023 0 0
M  V30 11 C -0.823939 3.32512 0 0
M  V30 12 C -1.64679 2.84976 0 0
M  V30 13 C -2.46934 3.32466 0 0
M  V30 14 C -2.46988 4.27445 0 0
M  V30 15 C -3.2927 4.74888 0 0
M  V30 16 C -4.11498 4.27351 0 0
M  V30 17 C -4.11444 3.32372 0 0
M  V30 18 C -3.29162 2.84929 0 0
M  V30 19 C -3.29135 1.89902 0 0
M  V30 20 C -2.4688 1.42412 0 0
M  V30 21 C -1.64652 1.89949 0 0
M  V30 22 C -0.823396 1.42459 0 0
M  V30 23 C -0.823125 0.474899 0 0
M  V30 24 C 0 -0 0 0
M  V30 25 C -2.51317 0.448397 0 0
M  V30 26 C -1.64624 0.923748 0 0
M  V30 27 C -5.09922 3.32315 0 0
M  V30 28 C -4.60634 2.47059 0 0
M  V30 29 O -4.96811 4.76542 0 0
M  V30 30 C -1.6246 3.81301 0 0
M  V30 31 C 0.823125 -0.474323 0 0
M  V30 32 O -0.0443514 -0.860845 0 0
M  V30 33 O 1.5916 -1.03232 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 4 8
M  V30 5 1 4 5
M  V30 6 1 5 6
M  V30 7 1 6 7
M  V30 8 1 7 24
M  V30 9 1 7 8
M  V30 10 1 7 31
M  V30 11 1 8 9
M  V30 12 1 9 22
M  V30 13 1 9 10
M  V30 14 1 10 11
M  V30 15 1 11 12
M  V30 16 1 12 21
M  V30 17 1 12 13
M  V30 18 1 13 18
M  V30 19 1 13 14
M  V30 20 1 13 30
M  V30 21 1 14 15
M  V30 22 1 15 16
M  V30 23 1 16 17
M  V30 24 1 16 29
M  V30 25 1 17 18
M  V30 26 1 17 27
M  V30 27 1 17 28
M  V30 28 1 18 19
M  V30 29 1 19 20
M  V30 30 1 20 21
M  V30 31 1 21 22
M  V30 32 1 21 26
M  V30 33 1 22 23
M  V30 34 1 22 25
M  V30 35 1 23 24
M  V30 36 2 31 32
M  V30 37 1 31 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
八角茴香	Chinese Star Anise	Fructus Anisi Stellati
白芍	White peony root	Radix Paeoniae Alba
白头翁	Root of Chinese Pulsatilla	Radix Pulsatillae
炒枣仁	Prepared Spine Date Seed	Semen Ziziphi Spinosae Preparata
赤芍	Red Peony root	Radix Paeoniae Rubra
川楝子	Szechwan Chiberry Fruit	Fructus Meliae Toosendan
川木香	Common Vladimiria	Vladimiria souliei [Syn. Jurinea souliei]
粗叶悬钩子	Roughleaf Raspberry	Rubus alceaefolius
大枣	Jujube Chinese date	Fructus Zizyphi Jujubae
单叶蔓荆	Simpleleaf Shrub Chastetree	Vitex rotundifolia [Syn. Vitex trifollia var. simp

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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