CAS号:873001-54-8-3,29-二苯甲酰基栝楼仁三醇 - 3,29-Dibenzoyl Rarounitriol-科华智慧

1. 主信息

英文名:	3,29-Dibenzoyl Rarounitriol
中文名:	3,29-二苯甲酰基栝楼仁三醇
CAS编号:	873001-54-8
化学分子式：	C₄₄H₅₈O₅
化学分子量：	666.9 g/mol
SMILES：	CC1(C(CCC2(C1CC(C3=C2CCC4(C3(CCC5(C4CC(CC5)(C)COC(=O)C6=CC=CC=C6)C)C)C)O)C)OC(=O)C7=CC=CC=C7)C
来源：	栝楼
结构类型：	三萜类
其它名称或标识：	3,29-dibenzoyl rarounitriol 3,29-dibenzoylrarounitriol

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%	480	点击购买	2-8℃	现货	-
科华智慧	10mg	HPLC≥98%	512	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 107113 0 1 0 0 0 0 0999 V2000 1.2039 -4.6953 -1.0160 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0917 0.7463 0.2043 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7229 1.5772 0.9232 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2483 2.3678 -1.4221 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2316 3.4894 2.1074 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0392 -1.5970 -0.2442 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1171 -2.8550 -0.5839 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5827 -2.0014 -0.2291 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9453 -3.2872 0.5769 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3862 -2.4379 -0.6518 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4182 -3.9388 0.4871 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7701 -0.5479 -1.3543 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8717 -4.4044 0.4633 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2326 -0.6993 -1.0658 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5919 -0.8408 0.0433 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7473 -1.1831 -1.0335 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1418 -1.6367 -0.2037 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2252 -3.0142 2.0809 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2211 -0.6967 1.4574 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2938 -0.1526 -1.4641 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6380 -0.9552 1.1123 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4307 -3.4869 -0.2911 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5421 -1.5810 2.5059 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4247 -3.4548 -1.9938 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8838 -3.0981 -0.5594 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6740 -1.2541 -0.1446 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2236 -3.9162 -0.0556 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3621 0.7373 -0.4661 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8705 0.2756 -0.3659 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7065 1.0881 0.1786 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6262 -0.6884 -2.5636 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1024 0.7812 1.9059 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7366 -1.0024 1.4375 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2099 -1.6778 1.2512 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5435 -2.0070 -1.1785 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6726 1.7997 -0.4276 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7221 2.9272 1.1406 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9297 2.1900 0.2591 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4048 3.6502 0.0379 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6893 3.2538 -0.2281 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3511 1.4935 1.3919 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5098 5.0407 0.0754 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9409 2.9391 -1.0357 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8702 3.6208 0.4173 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5319 1.8606 2.0372 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1509 5.7199 -0.9605 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5820 3.6185 -2.0717 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2914 2.9243 1.5499 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6869 5.0089 -2.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7848 -2.2464 -1.2818 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8085 -4.8339 0.3230 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1497 -3.5937 1.4909 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3393 0.3726 -1.1860 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1172 -0.9195 -2.3259 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0171 -5.1442 1.2625 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0202 -4.9754 -0.4626 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4107 -0.9595 -0.6812 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1301 0.1036 -0.2545 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7717 -1.5173 0.8291 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0493 -3.6568 2.4193 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3674 -3.3363 2.6864 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1046 0.1547 -2.4985 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1778 0.7497 -0.8543 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7919 -1.6308 1.9532 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5855 -0.6646 1.1653 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2056 -0.0395 1.2950 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3235 -3.7116 0.7775 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1564 -1.6206 3.4167 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6186 -1.1031 2.8454 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4919 -3.5883 -2.1837 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0334 -2.8313 -2.8059 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9722 -4.4448 -2.1163 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5244 -3.7661 0.0295 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1411 -3.3030 -1.6060 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0644 -3.2252 -0.0915 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0390 -4.2253 -1.0919 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5438 -4.8079 0.4959 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1429 1.4819 -1.2427 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6089 0.8895 0.3183 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9205 0.4503 -1.4448 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8917 2.1633 0.0648 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6402 0.9353 1.2641 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6576 -0.3945 -2.7471 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4828 -1.6706 -3.0277 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0152 0.0208 -3.1337 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5897 0.9348 2.8773 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0508 1.0750 2.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2176 -0.6772 2.3682 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9428 -2.0706 1.3506 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2480 -0.4950 0.6120 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0339 -2.7415 1.4437 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7241 -1.1110 2.0528 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2898 -1.5127 1.3368 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5814 -1.6548 -1.1469 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5699 -3.0843 -0.9824 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1848 -1.8670 -2.2011 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8192 -5.3653 -0.6721 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3785 3.8093 -1.1089 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7914 0.6602 1.8066 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0988 5.6132 0.9027 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8806 1.8566 -1.1046 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4618 4.4489 0.0381 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8605 1.3188 2.9194 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2327 6.8026 -0.9315 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9994 3.0654 -2.9081 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2109 3.2100 2.0524 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1861 5.5378 -2.8407 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 97 1 0 0 0 0 2 29 1 0 0 0 0 2 36 1 0 0 0 0 3 32 1 0 0 0 0 3 37 1 0 0 0 0 4 36 2 0 0 0 0 5 37 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 6 21 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 24 1 0 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 8 50 1 0 0 0 0 9 13 1 0 0 0 0 9 18 1 0 0 0 0 9 27 1 0 0 0 0 10 16 2 0 0 0 0 10 22 1 0 0 0 0 11 13 1 0 0 0 0 11 51 1 0 0 0 0 11 52 1 0 0 0 0 12 20 1 0 0 0 0 12 53 1 0 0 0 0 12 54 1 0 0 0 0 13 55 1 0 0 0 0 13 56 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 28 1 0 0 0 0 14 31 1 0 0 0 0 15 19 1 0 0 0 0 15 57 1 0 0 0 0 15 58 1 0 0 0 0 16 20 1 0 0 0 0 17 25 1 0 0 0 0 17 26 1 0 0 0 0 17 59 1 0 0 0 0 18 23 1 0 0 0 0 18 60 1 0 0 0 0 18 61 1 0 0 0 0 19 23 1 0 0 0 0 19 32 1 0 0 0 0 19 33 1 0 0 0 0 20 62 1 0 0 0 0 20 63 1 0 0 0 0 21 64 1 0 0 0 0 21 65 1 0 0 0 0 21 66 1 0 0 0 0 22 25 1 0 0 0 0 22 67 1 0 0 0 0 23 68 1 0 0 0 0 23 69 1 0 0 0 0 24 70 1 0 0 0 0 24 71 1 0 0 0 0 24 72 1 0 0 0 0 25 73 1 0 0 0 0 25 74 1 0 0 0 0 26 29 1 0 0 0 0 26 34 1 0 0 0 0 26 35 1 0 0 0 0 27 75 1 0 0 0 0 27 76 1 0 0 0 0 27 77 1 0 0 0 0 28 30 1 0 0 0 0 28 78 1 0 0 0 0 28 79 1 0 0 0 0 29 30 1 0 0 0 0 29 80 1 0 0 0 0 30 81 1 0 0 0 0 30 82 1 0 0 0 0 31 83 1 0 0 0 0 31 84 1 0 0 0 0 31 85 1 0 0 0 0 32 86 1 0 0 0 0 32 87 1 0 0 0 0 33 88 1 0 0 0 0 33 89 1 0 0 0 0 33 90 1 0 0 0 0 34 91 1 0 0 0 0 34 92 1 0 0 0 0 34 93 1 0 0 0 0 35 94 1 0 0 0 0 35 95 1 0 0 0 0 35 96 1 0 0 0 0 36 38 1 0 0 0 0 37 39 1 0 0 0 0 38 40 2 0 0 0 0 38 41 1 0 0 0 0 39 42 2 0 0 0 0 39 43 1 0 0 0 0 40 44 1 0 0 0 0 40 98 1 0 0 0 0 41 45 2 0 0 0 0 41 99 1 0 0 0 0 42 46 1 0 0 0 0 42100 1 0 0 0 0 43 47 2 0 0 0 0 43101 1 0 0 0 0 44 48 2 0 0 0 0 44102 1 0 0 0 0 45 48 1 0 0 0 0 45103 1 0 0 0 0 46 49 2 0 0 0 0 46104 1 0 0 0 0 47 49 1 0 0 0 0 47105 1 0 0 0 0 48106 1 0 0 0 0 49107 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

[(2R,4aS,6aS,7S,8aR,10R,12aS,14aS,14bR)-10-benzoyloxy-7-hydroxy-2,4a,6a,9,9,12a,14a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,13,14,14b-tetradecahydropicen-2-yl]methyl benzoate

4.2 InChl

InChI=1S/C44H58O5/c1-39(2)33-26-32(45)36-31(42(33,5)20-19-35(39)49-38(47)30-16-12-9-13-17-30)18-21-43(6)34-27-40(3,22-23-41(34,4)24-25-44(36,43)7)28-48-37(46)29-14-10-8-11-15-29/h8-17,32-35,45H,18-28H2,1-7H3/t32-,33-,34+,35+,40+,41+,42+,43-,44+/m0/s1

4.3 InChlKey

ZRKGVMOZKMBTHF-DUVCPVCPSA-N

4.4 Canonical SMILES

CC1(C(CCC2(C1CC(C3=C2CCC4(C3(CCC5(C4CC(CC5)(C)COC(=O)C6=CC=CC=C6)C)C)C)O)C)OC(=O)C7=CC=CC=C7)C

4.5 lsomeric SMILES

C[C@]12CC[C@@](C[C@H]1[C@@]3(CCC4=C([C@]3(CC2)C)[C@H](C[C@@H]5[C@@]4(CC[C@H](C5(C)C)OC(=O)C6=CC=CC=C6)C)O)C)(C)COC(=O)C7=CC=CC=C7

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 49 55 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -2.33926 0.465926 0 0
M  V30 2 C -2.59808 -0.5 0 0
M  V30 3 C -2.59808 -1.5 0 0
M  V30 4 C -3.4641 -2 0 0
M  V30 5 C -4.33013 -1.5 0 0
M  V30 6 C -4.33013 -0.5 0 0
M  V30 7 C -3.4641 8.88178e-16 0 0
M  V30 8 C -3.4641 1 0 0
M  V30 9 C -4.33013 1.5 0 0
M  V30 10 C -5.19615 1 0 0
M  V30 11 C -5.19615 2.22045e-16 0 0
M  V30 12 C -6.06218 -0.5 0 0
M  V30 13 C -6.9282 -6.66134e-16 0 0
M  V30 14 C -6.9282 1 0 0
M  V30 15 C -6.06218 1.5 0 0
M  V30 16 C -6.06218 2.5 0 0
M  V30 17 C -6.9282 3 0 0
M  V30 18 C -7.79423 2.5 0 0
M  V30 19 C -7.79423 1.5 0 0
M  V30 20 C -8.66025 1 0 0
M  V30 21 C -9.52628 1.5 0 0
M  V30 22 C -9.52628 2.5 0 0
M  V30 23 C -8.66025 3 0 0
M  V30 24 C -10.5263 1.5 0 0
M  V30 25 C -10.0263 0.633975 0 0
M  V30 26 O -11.0263 0.633975 0 0
M  V30 27 C -11.5263 1.5 0 0
M  V30 28 O -11.0263 2.36603 0 0
M  V30 29 C -12.5263 1.5 0 0
M  V30 30 C -13.0263 0.633975 0 0
M  V30 31 C -14.0263 0.633975 0 0
M  V30 32 C -14.5263 1.5 0 0
M  V30 33 C -14.0263 2.36603 0 0
M  V30 34 C -13.0263 2.36603 0 0
M  V30 35 C -7.79423 3.5 0 0
M  V30 36 C -5.19615 2 0 0
M  V30 37 C -7.79423 0.5 0 0
M  V30 38 O -4.33013 2.5 0 0
M  V30 39 C -5.19615 -1 0 0
M  V30 40 O -1.73205 -2 0 0
M  V30 41 C -0.866025 -1.5 0 0
M  V30 42 O -1.44329e-15 -2 0 0
M  V30 43 C -0.866025 -0.5 0 0
M  V30 44 C -1.73205 1.11022e-16 0 0
M  V30 45 C -1.73205 1 0 0
M  V30 46 C -0.866025 1.5 0 0
M  V30 47 C -4.996e-16 1 0 0
M  V30 48 C 0 -0 0 0
M  V30 49 C -1.80472 -1.10876 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 49
M  V30 5 1 3 4
M  V30 6 1 3 40
M  V30 7 1 4 5
M  V30 8 1 5 6
M  V30 9 1 6 11
M  V30 10 1 6 7
M  V30 11 1 6 39
M  V30 12 1 7 8
M  V30 13 1 8 9
M  V30 14 1 9 10
M  V30 15 1 9 38
M  V30 16 1 10 15
M  V30 17 2 10 11
M  V30 18 1 11 12
M  V30 19 1 12 13
M  V30 20 1 13 14
M  V30 21 1 14 19
M  V30 22 1 14 15
M  V30 23 1 14 37
M  V30 24 1 15 16
M  V30 25 1 15 36
M  V30 26 1 16 17
M  V30 27 1 17 18
M  V30 28 1 18 23
M  V30 29 1 18 19
M  V30 30 1 18 35
M  V30 31 1 19 20
M  V30 32 1 20 21
M  V30 33 1 21 22
M  V30 34 1 21 24
M  V30 35 1 21 25
M  V30 36 1 22 23
M  V30 37 1 25 26
M  V30 38 1 26 27
M  V30 39 2 27 28
M  V30 40 1 27 29
M  V30 41 1 29 34
M  V30 42 2 29 30
M  V30 43 1 30 31
M  V30 44 2 31 32
M  V30 45 1 32 33
M  V30 46 2 33 34
M  V30 47 1 40 41
M  V30 48 2 41 42
M  V30 49 1 41 43
M  V30 50 1 43 48
M  V30 51 2 43 44
M  V30 52 1 44 45
M  V30 53 2 45 46
M  V30 54 1 46 47
M  V30 55 2 47 48
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