CAS号:174022-42-5-贝韦立马 - Bevirimat-科华智慧

1. 主信息

英文名:	Bevirimat
中文名:	贝韦立马
CAS编号:	174022-42-5
化学分子式：	C₃₆H₅₆O₆
化学分子量：	584.8 g/mol
SMILES：	CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)OC(=O)CC(C)(C)C(=O)O)C)C(=O)O
来源：	-
结构类型：	-
其它名称或标识：	3-O-(3',3'-dimethylsuccinyl)betulinic acid bevirimat bevirimat dimeglumine bevirimat dimeglumine salt bis(1-deoxy-1-(methylamino)-D-glucitol) 3beta-(3-carboxylato-3-methylbutanoyloxy)lup-20(29)-en-28-oate

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%	2800	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 98102 0 1 0 0 0 0 0999 V2000 -5.1650 -0.4178 -0.5630 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1067 -2.0165 1.1992 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5202 -0.6741 2.1357 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4811 1.1540 -2.2227 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3077 -0.5591 1.7545 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6057 1.5738 2.0009 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5224 -1.2904 0.0569 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9414 -0.9049 -0.6460 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5845 -0.0133 0.0496 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5821 0.3107 0.1416 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9407 -0.2460 0.4602 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9953 0.6387 -0.3900 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4914 -1.4157 -0.4421 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9266 -0.5799 -0.2628 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8113 -2.4446 -0.7032 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2641 1.1874 0.7461 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9514 -2.1077 -0.6572 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6433 1.5217 0.1714 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6420 -2.6922 -0.2833 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3884 -1.7457 -1.0913 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0482 -1.6483 -0.4021 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8190 1.7766 0.2437 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7563 1.0408 0.1168 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7719 -1.8022 1.5075 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7331 -0.5252 -2.1521 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2573 0.0071 -0.7295 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2811 1.4206 -0.1188 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1007 -0.5024 1.9779 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7501 -0.2919 -0.7064 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2723 0.8617 0.1683 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1358 -1.0715 1.1577 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4828 -2.0773 1.0271 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5406 -2.7640 -1.3453 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4635 3.1465 -0.2373 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0499 4.1309 0.8161 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5109 3.4765 -1.5365 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9147 0.3688 -1.3894 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3880 0.1519 -1.1204 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9410 1.0210 0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4492 0.7581 0.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7660 2.5102 -0.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2168 0.7338 1.3502 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5032 0.2878 -1.0023 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6760 0.0207 1.1861 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8947 0.8727 -1.4562 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3117 -1.0924 -1.4816 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3722 -3.3797 -0.5850 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7868 -2.2399 -1.7772 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6490 2.0873 0.6479 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3724 1.0095 1.8203 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5824 -2.9024 -1.3171 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0288 -2.5553 0.3362 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0556 2.2975 0.8122 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5354 1.9575 -0.8279 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0238 -3.4853 -0.9346 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6892 -3.0920 0.7324 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4016 -1.4936 -2.1579 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0217 -2.6359 -0.9923 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7164 1.7401 1.3356 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4923 1.8565 0.8001 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4908 1.3840 -0.8920 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2067 -1.0482 2.1659 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8606 -2.1461 1.9939 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4276 -2.6763 1.5277 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0402 0.3043 -2.3005 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6603 -0.2280 -2.6474 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3643 -1.3735 -2.7359 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2702 0.0936 -1.8238 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1486 -0.5603 -0.4444 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8833 1.4139 0.7987 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7702 2.1218 -0.8036 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9931 -0.0349 2.4011 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2809 -0.0660 2.5539 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1351 -1.5611 2.2382 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5076 -0.0534 -1.7523 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6317 0.7582 1.1969 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7396 1.7932 -0.1777 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4909 -1.2864 1.7720 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8755 -2.9073 1.4017 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5159 -2.4501 1.0094 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6346 -2.8129 -1.3791 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1890 -2.5851 -2.3672 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1884 -3.7521 -1.0323 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3362 3.7133 1.5287 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9308 4.4486 1.3848 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5942 5.0266 0.3804 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2575 -2.3466 2.1105 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8170 2.7729 -2.3028 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2491 4.4761 -1.8685 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5428 -0.9162 -0.9197 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9251 0.3558 -2.0556 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0126 1.0269 -0.6885 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6437 -0.2994 0.4239 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8519 1.3363 1.0517 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2316 2.7499 -1.2846 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2282 3.1512 0.4385 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7103 2.7981 -0.3772 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8319 -0.7125 2.5985 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 1 37 1 0 0 0 0 2 31 1 0 0 0 0 2 87 1 0 0 0 0 3 31 2 0 0 0 0 4 37 2 0 0 0 0 5 42 1 0 0 0 0 5 98 1 0 0 0 0 6 42 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 15 1 0 0 0 0 7 24 1 0 0 0 0 8 10 1 0 0 0 0 8 17 1 0 0 0 0 8 25 1 0 0 0 0 9 11 1 0 0 0 0 9 16 1 0 0 0 0 9 43 1 0 0 0 0 10 12 1 0 0 0 0 10 18 1 0 0 0 0 10 44 1 0 0 0 0 11 13 1 0 0 0 0 11 23 1 0 0 0 0 11 28 1 0 0 0 0 12 14 1 0 0 0 0 12 22 1 0 0 0 0 12 45 1 0 0 0 0 13 19 1 0 0 0 0 13 21 1 0 0 0 0 13 46 1 0 0 0 0 14 20 1 0 0 0 0 14 26 1 0 0 0 0 14 31 1 0 0 0 0 15 19 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 18 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 20 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 20 57 1 0 0 0 0 20 58 1 0 0 0 0 21 29 1 0 0 0 0 21 32 1 0 0 0 0 21 33 1 0 0 0 0 22 27 1 0 0 0 0 22 34 1 0 0 0 0 22 59 1 0 0 0 0 23 30 1 0 0 0 0 23 60 1 0 0 0 0 23 61 1 0 0 0 0 24 62 1 0 0 0 0 24 63 1 0 0 0 0 24 64 1 0 0 0 0 25 65 1 0 0 0 0 25 66 1 0 0 0 0 25 67 1 0 0 0 0 26 27 1 0 0 0 0 26 68 1 0 0 0 0 26 69 1 0 0 0 0 27 70 1 0 0 0 0 27 71 1 0 0 0 0 28 72 1 0 0 0 0 28 73 1 0 0 0 0 28 74 1 0 0 0 0 29 30 1 0 0 0 0 29 75 1 0 0 0 0 30 76 1 0 0 0 0 30 77 1 0 0 0 0 32 78 1 0 0 0 0 32 79 1 0 0 0 0 32 80 1 0 0 0 0 33 81 1 0 0 0 0 33 82 1 0 0 0 0 33 83 1 0 0 0 0 34 35 1 0 0 0 0 34 36 2 0 0 0 0 35 84 1 0 0 0 0 35 85 1 0 0 0 0 35 86 1 0 0 0 0 36 88 1 0 0 0 0 36 89 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 38 90 1 0 0 0 0 38 91 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 39 42 1 0 0 0 0 40 92 1 0 0 0 0 40 93 1 0 0 0 0 40 94 1 0 0 0 0 41 95 1 0 0 0 0 41 96 1 0 0 0 0 41 97 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-(3-carboxy-3-methylbutanoyl)oxy-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/C36H56O6/c1-21(2)22-12-17-36(30(40)41)19-18-34(8)23(28(22)36)10-11-25-33(7)15-14-26(42-27(37)20-31(3,4)29(38)39)32(5,6)24(33)13-16-35(25,34)9/h22-26,28H,1,10-20H2,2-9H3,(H,38,39)(H,40,41)/t22-,23+,24-,25+,26-,28+,33-,34+,35+,36-/m0/s1

4.3 InChlKey

YJEJKUQEXFSVCJ-WRFMNRASSA-N

4.4 Canonical SMILES

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

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 42 46 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -4.06755 -1.85692 0 0
M  V30 2 C -3.14757 -2.10315 0 0
M  V30 3 C -2.90082 -3.02298 0 0
M  V30 4 C -2.47434 -1.42953 0 0
M  V30 5 C -2.47461 -0.477175 0 0
M  V30 6 C -1.6506 -0.000471363 0 0
M  V30 7 C -0.825165 -0.476704 0 0
M  V30 8 C -0.824893 -1.42906 0 0
M  V30 9 C 0.000544096 -1.9053 0 0
M  V30 10 C 0.000816227 -2.85823 0 0
M  V30 11 C 0.826253 -3.33447 0 0
M  V30 12 C 1.65142 -2.85776 0 0
M  V30 13 C 2.47628 -3.33399 0 0
M  V30 14 C 2.47682 -4.28646 0 0
M  V30 15 C 3.30195 -4.76222 0 0
M  V30 16 C 4.12654 -4.28552 0 0
M  V30 17 C 4.126 -3.33305 0 0
M  V30 18 C 3.30087 -2.85729 0 0
M  V30 19 C 3.30059 -1.90435 0 0
M  V30 20 C 2.47573 -1.42812 0 0
M  V30 21 C 1.65115 -1.90482 0 0
M  V30 22 C 0.825709 -1.42859 0 0
M  V30 23 C 0.825437 -0.476233 0 0
M  V30 24 C 0 0 0 0
M  V30 25 C 2.52376 -0.447616 0 0
M  V30 26 C 1.65087 -0.924304 0 0
M  V30 27 C 5.11354 -3.33249 0 0
M  V30 28 C 4.61928 -2.47753 0 0
M  V30 29 O 4.98206 -4.7788 0 0
M  V30 30 C 4.98263 -5.76635 0 0
M  V30 31 O 4.12767 -6.26061 0 0
M  V30 32 C 5.83815 -6.25963 0 0
M  V30 33 C 5.83871 -7.24717 0 0
M  V30 34 C 6.33297 -8.10213 0 0
M  V30 35 C 6.82626 -7.24661 0 0
M  V30 36 C 4.98375 -7.74144 0 0
M  V30 37 O 4.12823 -7.24815 0 0
M  V30 38 O 4.98432 -8.72898 0 0
M  V30 39 C 1.6274 -3.82474 0 0
M  V30 40 C -0.825437 0.475655 0 0
M  V30 41 O 0.0444759 0.863263 0 0
M  V30 42 O -1.59607 1.03522 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 40
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 39
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 1 29 30
M  V30 37 2 30 31
M  V30 38 1 30 32
M  V30 39 1 32 33
M  V30 40 1 33 34
M  V30 41 1 33 35
M  V30 42 1 33 36
M  V30 43 2 36 37
M  V30 44 1 36 38
M  V30 45 2 40 41
M  V30 46 1 40 42
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