CAS号:20183-47-5-细叶远志皂苷 - Tenuifolin-科华智慧

1. 主信息

英文名:	Tenuifolin
中文名:	细叶远志皂苷
CAS编号:	20183-47-5
化学分子式：	C₃₆H₅₆O₁₂
化学分子量：	680.8 g/mol
SMILES：	CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C(=O)O)OC6C(C(C(C(O6)CO)O)O)O)O)C)C)C2C1)CO)C(=O)O)C
来源：	远志
结构类型：	三萜类
其它名称或标识：	tenuifolin tenuifolin diterpene

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%	520	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 104109 0 1 0 0 0 0 0999 V2000 4.0033 0.0764 -0.6061 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3567 1.6089 1.6561 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3378 -2.2374 1.9487 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4608 -2.3047 2.4525 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2420 -0.9551 -2.1181 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3325 -3.9036 1.0815 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7292 -0.1447 -0.5924 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8065 0.8352 0.6654 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6986 -0.0999 -2.8651 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9444 1.8006 -2.7058 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3005 1.5544 -0.1649 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8455 0.8557 3.2102 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9036 -1.0948 -0.6270 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9606 0.0776 -0.1518 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6055 -0.0882 -0.3911 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3822 -0.8436 0.0090 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0262 -1.4995 0.1503 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3046 -2.4501 -0.1569 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9057 0.5440 -0.4054 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1831 -2.6306 -0.4687 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5734 -1.7867 0.1468 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.3973 0.6712 -0.7729 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5347 1.4573 -0.5456 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3597 1.0159 0.4316 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3990 -1.9170 -0.4707 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3645 -0.2996 -0.0179 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0169 -1.1529 -2.1791 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8023 -1.7411 0.1189 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3997 -0.5248 0.5392 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0324 1.5499 -0.6140 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5379 0.5063 1.2695 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0066 0.0999 -1.8743 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3467 -0.8847 1.5678 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0096 2.1019 -0.7753 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8455 0.2660 1.3491 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3549 2.6794 0.6211 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2275 1.6138 1.7241 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0954 -2.4419 -1.1451 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8423 -2.7967 1.2485 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5881 -0.4438 -0.9114 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4185 3.8548 0.9644 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7946 3.2369 0.5951 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4259 0.0957 -0.4925 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9899 0.7483 -1.7547 C 0 0 1 0 0 0 0 0 0 0 0 0 7.5023 0.9459 -1.6501 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2226 0.8717 0.8512 C 0 0 1 0 0 0 0 0 0 0 0 0 7.8845 1.5988 -0.3216 C 0 0 1 0 0 0 0 0 0 0 0 0 7.4944 1.5748 2.1774 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0124 0.0686 0.9416 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7070 -1.4855 1.2034 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8573 -3.2909 -0.5913 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3784 -2.5525 0.9270 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3360 -2.7066 -1.5488 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4951 -3.5949 -0.0487 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3841 0.3883 -1.8369 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1856 2.2210 0.1586 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1701 1.7609 -1.5303 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6928 1.8295 -0.2272 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6817 1.5123 1.1373 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5093 -1.8767 -1.5610 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0543 -2.9340 -0.2528 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6341 -1.9971 -2.5027 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0603 -1.3108 -2.6703 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4496 -0.2466 -2.6108 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7806 -2.0491 1.1700 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4587 -2.4882 -0.3477 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1907 -0.8261 1.2415 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3803 2.5141 -0.9675 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1488 0.0831 2.2009 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0656 0.3450 -1.9826 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4737 0.9211 -2.3568 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8520 -0.7936 -2.4781 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2379 -0.4406 2.0095 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5031 -0.3754 2.0311 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9288 2.0561 -1.3768 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3866 2.8013 -1.3436 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9331 0.3669 1.4208 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5988 -0.4285 2.1615 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1716 1.4732 1.9769 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6946 1.9717 2.6513 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9408 -1.8107 -2.0233 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1709 -2.6470 -1.0808 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6115 -3.4038 -1.3487 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3748 3.5335 1.0315 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6843 4.3013 1.9297 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4775 4.6445 0.2069 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5275 2.4579 0.3628 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0701 3.6706 1.5631 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8976 4.0236 -0.1613 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7898 2.2460 2.1235 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3386 -2.2669 2.9204 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7801 -0.9408 -0.4075 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6252 -2.9436 3.1783 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0181 -1.0562 -2.7093 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4896 1.7047 -1.9477 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0316 -0.0046 -1.7851 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5894 -0.1606 0.9333 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5896 2.6552 -0.3319 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1255 -0.9594 -2.7083 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5653 1.6171 2.3978 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0851 2.5906 2.1710 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4771 2.6494 -2.6235 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5709 0.6206 -0.1407 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0274 1.3229 4.0434 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 1 43 1 0 0 0 0 2 31 1 0 0 0 0 2 90 1 0 0 0 0 3 33 1 0 0 0 0 3 91 1 0 0 0 0 4 39 1 0 0 0 0 4 93 1 0 0 0 0 5 40 1 0 0 0 0 5 94 1 0 0 0 0 6 39 2 0 0 0 0 7 40 2 0 0 0 0 8 43 1 0 0 0 0 8 46 1 0 0 0 0 9 44 1 0 0 0 0 9 99 1 0 0 0 0 10 45 1 0 0 0 0 10102 1 0 0 0 0 11 47 1 0 0 0 0 11103 1 0 0 0 0 12 48 1 0 0 0 0 12104 1 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 13 18 1 0 0 0 0 13 27 1 0 0 0 0 14 15 1 0 0 0 0 14 23 1 0 0 0 0 14 49 1 0 0 0 0 15 17 1 0 0 0 0 15 24 1 0 0 0 0 15 32 1 0 0 0 0 16 19 1 0 0 0 0 16 25 1 0 0 0 0 16 33 1 0 0 0 0 17 20 1 0 0 0 0 17 21 1 0 0 0 0 17 50 1 0 0 0 0 18 20 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 19 22 1 0 0 0 0 19 30 2 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 21 29 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 22 26 1 0 0 0 0 22 34 1 0 0 0 0 22 55 1 0 0 0 0 23 30 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 31 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 25 28 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 26 28 1 0 0 0 0 26 35 1 0 0 0 0 26 40 1 0 0 0 0 27 62 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 28 65 1 0 0 0 0 28 66 1 0 0 0 0 29 31 1 0 0 0 0 29 67 1 0 0 0 0 30 68 1 0 0 0 0 31 69 1 0 0 0 0 32 70 1 0 0 0 0 32 71 1 0 0 0 0 32 72 1 0 0 0 0 33 73 1 0 0 0 0 33 74 1 0 0 0 0 34 36 1 0 0 0 0 34 75 1 0 0 0 0 34 76 1 0 0 0 0 35 37 1 0 0 0 0 35 77 1 0 0 0 0 35 78 1 0 0 0 0 36 37 1 0 0 0 0 36 41 1 0 0 0 0 36 42 1 0 0 0 0 37 79 1 0 0 0 0 37 80 1 0 0 0 0 38 81 1 0 0 0 0 38 82 1 0 0 0 0 38 83 1 0 0 0 0 41 84 1 0 0 0 0 41 85 1 0 0 0 0 41 86 1 0 0 0 0 42 87 1 0 0 0 0 42 88 1 0 0 0 0 42 89 1 0 0 0 0 43 44 1 0 0 0 0 43 92 1 0 0 0 0 44 45 1 0 0 0 0 44 95 1 0 0 0 0 45 47 1 0 0 0 0 45 96 1 0 0 0 0 46 47 1 0 0 0 0 46 48 1 0 0 0 0 46 97 1 0 0 0 0 47 98 1 0 0 0 0 48100 1 0 0 0 0 48101 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(2S,3R,4S,4aR,6aR,6bR,8aS,12aS,14aR,14bR)-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid

4.2 InChl

InChI=1S/C36H56O12/c1-31(2)10-11-35(30(45)46)12-13-36(17-38)18(19(35)14-31)6-7-22-32(3)15-20(39)27(34(5,29(43)44)23(32)8-9-33(22,36)4)48-28-26(42)25(41)24(40)21(16-37)47-28/h6,19-28,37-42H,7-17H2,1-5H3,(H,43,44)(H,45,46)/t19-,20-,21+,22+,23+,24+,25-,26+,27-,28-,32+,33+,34-,35-,36-/m0/s1

4.3 InChlKey

DBJLNNAUDGIUAE-YGIRLYIESA-N

4.4 Canonical SMILES

CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C(=O)O)OC6C(C(C(C(O6)CO)O)O)O)O)C)C)C2C1)CO)C(=O)O)C

4.5 lsomeric SMILES

C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)CO)(C[C@@H]([C@@H]([C@@]3(C)C(=O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)C

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 48 53 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 1.10401 0.457298 0 0
M  V30 2 C 0.849988 -0.490741 0 0
M  V30 3 C 0.849988 -1.47222 0 0
M  V30 4 C 7.62764e-16 -1.96296 0 0
M  V30 5 C -0.849988 -1.47222 0 0
M  V30 6 C -1.69998 -1.96296 0 0
M  V30 7 C -2.54996 -1.47222 0 0
M  V30 8 C -2.54996 -0.490741 0 0
M  V30 9 C -1.69998 -8.71731e-16 0 0
M  V30 10 C -1.69998 0.981481 0 0
M  V30 11 C -2.54996 1.47222 0 0
M  V30 12 C -3.39995 0.981481 0 0
M  V30 13 C -3.39995 -1.52553e-15 0 0
M  V30 14 C -4.24994 -0.490741 0 0
M  V30 15 C -5.09993 -2.61519e-15 0 0
M  V30 16 C -5.09993 0.981481 0 0
M  V30 17 C -4.24994 1.47222 0 0
M  V30 18 C -4.24994 2.4537 0 0
M  V30 19 C -5.09993 2.94444 0 0
M  V30 20 C -5.94992 2.4537 0 0
M  V30 21 C -5.94992 1.47222 0 0
M  V30 22 C -6.9314 1.47222 0 0
M  V30 23 C -6.44066 0.622234 0 0
M  V30 24 O -7.42214 0.622234 0 0
M  V30 25 O -5.94992 -0.227754 0 0
M  V30 26 O -6.7999 2.94444 0 0
M  V30 27 C -7.64989 2.4537 0 0
M  V30 28 C -7.64989 1.47222 0 0
M  V30 29 C -8.49988 0.981481 0 0
M  V30 30 C -9.34987 1.47222 0 0
M  V30 31 C -9.34987 2.4537 0 0
M  V30 32 O -8.49988 2.94444 0 0
M  V30 33 C -10.1999 2.94444 0 0
M  V30 34 O -11.0498 2.4537 0 0
M  V30 35 O -10.1999 0.981481 0 0
M  V30 36 O -8.49988 -4.79452e-15 0 0
M  V30 37 O -6.7999 0.981481 0 0
M  V30 38 O -5.09993 3.92593 0 0
M  V30 39 C -3.39995 1.96296 0 0
M  V30 40 C -3.39995 -0.981481 0 0
M  V30 41 C -0.849988 -0.490741 0 0
M  V30 42 C 0 -0 0 0
M  V30 43 C -4.24994 -1.47222 0 0
M  V30 44 O -4.24994 -2.4537 0 0
M  V30 45 C -0.849988 -2.4537 0 0
M  V30 46 O -1.69998 -2.94444 0 0
M  V30 47 O 1.96139e-15 -2.94444 0 0
M  V30 48 C 1.62865 -1.08823 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 42
M  V30 3 1 2 3
M  V30 4 1 2 48
M  V30 5 1 3 4
M  V30 6 1 4 5
M  V30 7 1 5 41
M  V30 8 1 5 6
M  V30 9 1 5 45
M  V30 10 1 6 7
M  V30 11 1 7 8
M  V30 12 1 8 13
M  V30 13 1 8 9
M  V30 14 1 8 43
M  V30 15 2 9 10
M  V30 16 1 9 41
M  V30 17 1 10 11
M  V30 18 1 11 12
M  V30 19 1 12 17
M  V30 20 1 12 13
M  V30 21 1 13 14
M  V30 22 1 13 40
M  V30 23 1 14 15
M  V30 24 1 15 16
M  V30 25 1 16 21
M  V30 26 1 16 17
M  V30 27 1 17 18
M  V30 28 1 17 39
M  V30 29 1 18 19
M  V30 30 1 19 20
M  V30 31 1 19 38
M  V30 32 1 20 21
M  V30 33 1 20 26
M  V30 34 1 21 22
M  V30 35 1 21 23
M  V30 36 2 23 24
M  V30 37 1 23 25
M  V30 38 1 26 27
M  V30 39 1 27 32
M  V30 40 1 27 28
M  V30 41 1 28 29
M  V30 42 1 28 37
M  V30 43 1 29 30
M  V30 44 1 29 36
M  V30 45 1 30 31
M  V30 46 1 30 35
M  V30 47 1 31 32
M  V30 48 1 31 33
M  V30 49 1 33 34
M  V30 50 1 41 42
M  V30 51 1 43 44
M  V30 52 2 45 46
M  V30 53 1 45 47
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