CAS号:70407-19-1-Territrem A - Territrem A-科华智慧

1. 主信息

英文名:	Territrem A
中文名:	Territrem A
CAS编号:	70407-19-1
化学分子式：	C₂₈H₃₀O₉
化学分子量：	510.5 g/mol
SMILES：	CC1(C=CC(=O)C2(C1(CCC3(C2(CC4=C(O3)C=C(OC4=O)C5=CC6=C(C(=C5)OC)OCO6)O)C)O)C)C
来源：	微生物
结构类型：	-
其它名称或标识：	territrem A

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	500μg	HPLC≥95%	2583	点击购买	2-8℃	现货	-
科华智慧	5mg	HPLC≥95%	2700	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 67 72 0 1 0 0 0 0 0999 V2000 0.9373 0.4407 1.4954 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4234 0.2379 0.9424 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8445 -1.8392 1.3200 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2387 -2.2191 -1.4900 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0102 -1.7475 -0.4260 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5316 -3.3871 -0.9335 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6737 3.0319 -0.1018 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4749 1.4342 -0.2066 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0404 -1.4204 -0.1421 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4304 -0.1513 -0.4398 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4073 0.9357 0.1790 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7882 -1.0583 0.7273 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1622 -0.2104 1.8957 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6552 1.7740 1.2332 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1694 1.8309 -0.8872 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1073 0.9131 2.3694 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7125 -2.0722 0.2372 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3057 -0.9948 -1.4012 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3340 0.4627 -1.3446 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8453 -1.0562 3.1584 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5748 0.9954 -2.0896 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3691 3.0600 -1.3735 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4889 2.3996 -0.2921 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2330 -0.2776 -2.3134 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3150 -1.5246 0.2614 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0231 -0.3494 0.8367 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7572 -2.2998 -0.4121 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3042 0.1958 0.7928 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2732 -0.4907 0.1736 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6398 -0.0241 0.0736 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9100 1.3498 0.0383 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6979 -0.9537 0.0121 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2281 1.7468 -0.0571 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0239 -0.5250 -0.0845 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2565 0.8345 -0.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0980 2.8262 -0.1971 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4456 -1.8682 -1.4373 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8368 2.3434 0.7806 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3346 2.5059 1.6862 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9450 0.4903 2.9384 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5709 1.5788 3.0591 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7375 -2.9702 0.8698 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9488 -2.4276 -0.7704 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7445 1.2272 -0.8351 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7419 0.9134 -2.2535 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6508 -0.3002 -1.7291 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7493 -1.4872 3.6007 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3570 -0.4363 3.9203 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1504 -1.8754 2.9502 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2326 1.4690 -2.8168 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2102 3.7777 -0.5606 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9116 3.5967 -2.1624 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3899 2.8143 -1.7835 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2113 1.6112 -0.0514 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9875 3.0727 -1.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3023 2.9756 0.6203 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9370 -0.3263 0.3417 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1404 -2.4934 0.6649 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6116 -0.8174 -3.1739 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4716 1.1481 1.2845 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1299 2.1035 0.0639 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4989 -2.0233 0.0481 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4591 3.2938 -1.1203 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5810 3.3146 0.6570 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6173 -2.3743 -1.9430 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7978 -1.0257 -2.0409 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2675 -2.5784 -1.3121 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 26 1 0 0 0 0 2 11 1 0 0 0 0 2 57 1 0 0 0 0 3 12 1 0 0 0 0 3 58 1 0 0 0 0 4 18 2 0 0 0 0 5 27 1 0 0 0 0 5 29 1 0 0 0 0 6 27 2 0 0 0 0 7 33 1 0 0 0 0 7 36 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 34 1 0 0 0 0 9 37 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 13 16 1 0 0 0 0 13 20 1 0 0 0 0 14 16 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 21 1 0 0 0 0 15 22 1 0 0 0 0 15 23 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 25 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 24 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 24 2 0 0 0 0 21 50 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 24 59 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 2 0 0 0 0 28 60 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 31 33 1 0 0 0 0 31 61 1 0 0 0 0 32 34 2 0 0 0 0 32 62 1 0 0 0 0 33 35 2 0 0 0 0 34 35 1 0 0 0 0 36 63 1 0 0 0 0 36 64 1 0 0 0 0 37 65 1 0 0 0 0 37 66 1 0 0 0 0 37 67 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

1,7-dihydroxy-14-(7-methoxy-1,3-benzodioxol-5-yl)-2,6,6,10-tetramethyl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-4,12(17),13-triene-3,16-dione

4.2 InChl

InChI=1S/C28H30O9/c1-24(2)7-6-21(29)26(4)27(24,31)9-8-25(3)28(26,32)13-16-18(37-25)12-17(36-23(16)30)15-10-19(33-5)22-20(11-15)34-14-35-22/h6-7,10-12,31-32H,8-9,13-14H2,1-5H3

4.3 InChlKey

LCJHAHVVYAVVPA-UHFFFAOYSA-N

4.4 Canonical SMILES

CC1(C=CC(=O)C2(C1(CCC3(C2(CC4=C(O3)C=C(OC4=O)C5=CC6=C(C(=C5)OC)OCO6)O)C)O)C)C

4.5 lsomeric SMILES

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 42 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -9.87616 -0.805773 0 0
M  V30 2 C -9.38779 -1.65166 0 0
M  V30 3 C -9.38779 -2.6284 0 0
M  V30 4 C -8.54191 -3.11677 0 0
M  V30 5 C -7.69602 -2.6284 0 0
M  V30 6 O -6.85014 -3.11677 0 0
M  V30 7 C -7.69602 -1.65166 0 0
M  V30 8 C -8.54191 -1.16329 0 0
M  V30 9 C -8.54191 -0.186542 0 0
M  V30 10 C -7.69602 0.301831 0 0
M  V30 11 C -6.85014 -0.186542 0 0
M  V30 12 C -6.85014 -1.16329 0 0
M  V30 13 C -6.00425 -1.65166 0 0
M  V30 14 C -5.15837 -1.16329 0 0
M  V30 15 C -5.15837 -0.186542 0 0
M  V30 16 O -6.00425 0.301831 0 0
M  V30 17 C -4.31248 0.301831 0 0
M  V30 18 C -3.46659 -0.186542 0 0
M  V30 19 O -3.46659 -1.16329 0 0
M  V30 20 C -4.31248 -1.65166 0 0
M  V30 21 O -4.31248 -2.6284 0 0
M  V30 22 C -2.62071 0.301831 0 0
M  V30 23 C -1.77482 -0.186542 0 0
M  V30 24 C -0.928939 0.301831 0 0
M  V30 25 C -0.928939 1.27857 0 0
M  V30 26 C -1.77482 1.76695 0 0
M  V30 27 C -2.62071 1.27857 0 0
M  V30 28 O -1.77482 2.74369 0 0
M  V30 29 C -0.928939 3.23206 0 0
M  V30 30 O 5.42202e-16 1.58041 0 0
M  V30 31 C 0.574116 0.790203 0 0
M  V30 32 O 0 0 0 0
M  V30 33 O -6.85014 -2.14003 0 0
M  V30 34 C -6.85014 0.790203 0 0
M  V30 35 O -9.38779 -0.674914 0 0
M  V30 36 C -6.00425 -2.6284 0 0
M  V30 37 C -10.3645 -1.65166 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 8
M  V30 3 1 2 3
M  V30 4 1 2 37
M  V30 5 2 3 4
M  V30 6 1 4 5
M  V30 7 2 5 6
M  V30 8 1 5 7
M  V30 9 1 7 12
M  V30 10 1 7 8
M  V30 11 1 7 36
M  V30 12 1 8 9
M  V30 13 1 8 35
M  V30 14 1 9 10
M  V30 15 1 10 11
M  V30 16 1 11 16
M  V30 17 1 11 12
M  V30 18 1 11 34
M  V30 19 1 12 13
M  V30 20 1 12 33
M  V30 21 1 13 14
M  V30 22 1 14 20
M  V30 23 2 14 15
M  V30 24 1 15 16
M  V30 25 1 15 17
M  V30 26 2 17 18
M  V30 27 1 18 19
M  V30 28 1 18 22
M  V30 29 1 19 20
M  V30 30 2 20 21
M  V30 31 1 22 27
M  V30 32 2 22 23
M  V30 33 1 23 24
M  V30 34 1 24 32
M  V30 35 2 24 25
M  V30 36 1 25 26
M  V30 37 1 25 30
M  V30 38 2 26 27
M  V30 39 1 26 28
M  V30 40 1 28 29
M  V30 41 1 30 31
M  V30 42 1 31 32
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