3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
87 92 0 1 0 0 0 0 0999 V2000
-1.5280 2.8689 0.5084 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7049 2.6224 -0.7181 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4291 -3.8677 -1.4965 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6166 2.8325 -1.5931 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1595 0.0626 -0.2407 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8997 4.6231 -1.5465 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7644 -5.7960 -0.2823 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6987 -0.4300 -1.5031 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1181 -1.6459 -3.4221 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3608 0.5109 -0.8650 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3211 1.4167 0.1944 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6610 2.1319 0.5508 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8043 0.2971 -0.7760 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4086 2.0549 -0.7907 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5420 0.9618 1.3900 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9273 0.1888 0.5218 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9868 -0.1164 -2.1284 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5277 1.1755 1.3505 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1818 2.2833 1.7691 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6264 2.4395 -0.4372 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7280 -1.0240 0.8734 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7989 -1.6456 -2.2138 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6009 -0.1240 1.0600 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1887 -2.3046 0.2360 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6109 -2.4652 -1.2171 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4493 0.2699 -2.3810 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8080 1.4105 2.7901 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3787 2.1979 2.7094 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7475 -0.1956 2.0461 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0960 0.8690 2.7996 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6992 -3.6097 0.7559 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4475 -1.5319 2.0714 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8133 3.9240 -1.1295 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6542 -4.5862 -0.3566 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2107 0.8768 3.8157 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0239 -1.8959 0.6957 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1620 -3.9520 1.9603 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4752 -2.6066 2.5504 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2323 4.3880 -0.9981 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1004 -0.9206 0.2122 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6998 -1.3635 -1.1160 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3341 -0.6930 -2.6854 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3547 0.3686 -2.9639 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6016 3.1434 0.9588 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3407 0.4019 -1.7639 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5815 -0.7071 -0.4059 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8564 2.4875 -1.6336 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0507 0.5891 2.2316 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4285 0.2901 -2.9850 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4501 2.9608 2.2298 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7743 -0.8636 0.5878 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7278 -1.1428 1.9618 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7368 -1.9074 -2.1289 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0739 -1.9745 -3.2259 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0582 -1.0709 1.0273 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0943 -2.3430 0.3257 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6807 -2.2603 -1.3585 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0822 0.1157 -1.5038 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8695 -0.3163 -3.2059 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5303 1.3198 -2.6776 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2998 2.3799 2.9203 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4660 0.6499 3.2179 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8823 1.4183 3.3719 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1062 2.9768 2.4496 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0105 2.4236 3.7195 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2863 -1.5332 2.7719 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6656 0.8927 -0.2367 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0844 1.3945 3.4070 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8946 1.4074 4.7212 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5199 -0.1147 4.1491 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2446 -2.0290 -0.0625 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4919 -2.8868 0.7853 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2011 -3.2373 2.7744 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5117 -4.9573 2.1711 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7420 -2.8961 1.7911 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0288 -3.5183 2.8053 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9376 -2.2931 3.4523 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5436 4.3334 0.0480 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3070 5.4272 -1.3310 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8819 3.7730 -1.6259 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9020 -0.8530 0.9590 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7166 0.0987 0.1062 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1504 -2.3576 -1.0125 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9185 -1.4012 -1.8843 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1025 0.3814 -2.1670 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8574 0.1494 -3.9102 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8638 1.3414 -3.0473 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 20 1 0 0 0 0
2 14 1 0 0 0 0
2 33 1 0 0 0 0
3 25 1 0 0 0 0
3 34 1 0 0 0 0
4 20 2 0 0 0 0
5 23 1 0 0 0 0
5 67 1 0 0 0 0
6 33 2 0 0 0 0
7 34 2 0 0 0 0
8 41 1 0 0 0 0
8 42 1 0 0 0 0
9 42 2 0 0 0 0
10 13 1 0 0 0 0
10 14 1 0 0 0 0
10 16 1 0 0 0 0
10 17 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 15 1 0 0 0 0
11 20 1 0 0 0 0
12 14 1 0 0 0 0
12 18 1 0 0 0 0
12 44 1 0 0 0 0
13 45 1 0 0 0 0
13 46 1 0 0 0 0
14 47 1 0 0 0 0
15 19 1 0 0 0 0
15 23 1 0 0 0 0
15 48 1 0 0 0 0
16 18 2 0 0 0 0
16 21 1 0 0 0 0
17 22 1 0 0 0 0
17 26 1 0 0 0 0
17 49 1 0 0 0 0
18 27 1 0 0 0 0
19 28 1 0 0 0 0
19 50 1 0 0 0 0
21 24 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
22 25 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
23 29 1 0 0 0 0
23 55 1 0 0 0 0
24 25 1 0 0 0 0
24 31 1 0 0 0 0
24 56 1 0 0 0 0
25 57 1 0 0 0 0
26 58 1 0 0 0 0
26 59 1 0 0 0 0
26 60 1 0 0 0 0
27 61 1 0 0 0 0
27 62 1 0 0 0 0
27 63 1 0 0 0 0
28 30 1 0 0 0 0
28 64 1 0 0 0 0
28 65 1 0 0 0 0
29 30 2 0 0 0 0
29 32 1 0 0 0 0
30 35 1 0 0 0 0
31 34 1 0 0 0 0
31 37 2 0 0 0 0
32 36 1 0 0 0 0
32 38 1 0 0 0 0
32 66 1 0 0 0 0
33 39 1 0 0 0 0
35 68 1 0 0 0 0
35 69 1 0 0 0 0
35 70 1 0 0 0 0
36 40 1 0 0 0 0
36 71 1 0 0 0 0
36 72 1 0 0 0 0
37 73 1 0 0 0 0
37 74 1 0 0 0 0
38 75 1 0 0 0 0
38 76 1 0 0 0 0
38 77 1 0 0 0 0
39 78 1 0 0 0 0
39 79 1 0 0 0 0
39 80 1 0 0 0 0
40 41 1 0 0 0 0
40 81 1 0 0 0 0
40 82 1 0 0 0 0
41 83 1 0 0 0 0
41 84 1 0 0 0 0
42 43 1 0 0 0 0
43 85 1 0 0 0 0
43 86 1 0 0 0 0
43 87 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(4R)-4-[(1'S,2'S,3S,4'S,8'R,12'R)-15'-acetyloxy-4-hydroxy-2',6,11'-trimethyl-7'-methylidene-2,6'-dioxospiro[3a,4,7,7a-tetrahydro-1-benzofuran-3,13'-5-oxatetracyclo[10.2.1.01,10.04,8]pentadec-10-ene]-5-yl]pentyl] acetate
4.2 InChl
InChI=1S/C34H44O9/c1-15(9-8-10-40-20(6)35)26-16(2)11-25-28(29(26)37)34(32(39)43-25)14-33-17(3)12-24-22(18(4)31(38)42-24)13-23(33)19(5)27(34)30(33)41-21(7)36/h15,17,22,24-25,27-30,37H,4,8-14H2,1-3,5-7H3/t15-,17+,22-,24+,25?,27+,28?,29?,30?,33+,34+/m1/s1
4.3 InChlKey
FPZMKWNKHQRDMW-UJFAUXIVSA-N
4.4 Canonical SMILES
CC1CC2C(CC3=C(C4C(C13CC45C6C(CC(=C(C6O)C(C)CCCOC(=O)C)C)OC5=O)OC(=O)C)C)C(=C)C(=O)O2
4.5 lsomeric SMILES
C[C@H]1C[C@H]2[C@H](CC3=C([C@H]4C([C@@]13C[C@@]45C6C(CC(=C(C6O)[C@H](C)CCCOC(=O)C)C)OC5=O)OC(=O)C)C)C(=C)C(=O)O2
4.6 SDF文件
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)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
