3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
96102 0 1 0 0 0 0 0999 V2000
-0.4802 -2.0431 1.3987 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8311 0.0776 0.8724 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2300 2.4896 -1.3788 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5981 -1.5747 -0.5885 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.1628 -1.0428 0.6440 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4771 1.1360 1.0106 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9752 0.1533 1.7476 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4891 -0.8810 0.5399 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8941 -2.3657 -1.9372 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5873 0.1495 0.4828 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0298 0.1398 0.3746 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7381 0.4527 1.6920 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3647 1.2944 -0.2032 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5398 1.3124 -0.4040 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7389 -1.2000 0.2702 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9582 1.1519 -0.9413 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3330 -1.1709 0.4180 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8237 0.3219 0.0632 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8263 1.4407 0.3649 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2781 -1.1082 0.1423 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5793 2.6225 -0.2422 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1540 2.4401 -0.6533 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7412 -1.0504 0.9785 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5327 0.0528 0.2818 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2478 0.4164 -0.5584 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8239 2.4243 -1.1237 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8007 0.5057 -2.3536 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8513 0.9165 1.5063 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2316 1.8560 -1.0601 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6279 2.4488 -0.4945 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8432 1.9739 1.8160 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4259 0.1281 0.3575 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.7726 0.3512 -0.3557 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3503 -1.3133 0.8761 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8399 -0.2655 -0.0767 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.9724 0.0669 0.5263 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1922 -0.2116 0.6361 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.2015 -0.3830 -0.1898 C 0 0 1 0 0 0 0 0 0 0 0 0
9.3219 -0.7099 -0.2650 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.5398 -1.8335 -0.3763 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5714 -1.9636 -1.5514 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9540 -2.0409 -0.9194 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.6638 -2.9151 0.1368 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4578 -2.2499 -1.4636 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7337 -0.2711 2.4998 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6959 1.4642 2.0810 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4660 0.9763 -1.2535 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3467 -1.7302 -0.6064 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3761 -1.5016 -0.6272 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8290 -1.9623 0.9769 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7294 -1.6625 0.9684 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5704 -1.6673 -0.7568 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0488 3.2937 -0.9705 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5902 3.1436 0.7198 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2961 3.2607 -1.2036 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2623 -2.0091 0.8649 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7062 -0.8686 2.0596 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5926 -0.2111 -0.7847 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3186 -0.2259 -1.4453 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6613 2.9180 -2.0862 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6963 3.1436 -0.3090 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2571 -0.4433 -2.3302 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2373 1.1720 -3.0199 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7593 0.3178 -2.8463 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8564 1.0573 1.9301 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3788 0.2678 2.2111 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3393 1.8962 1.5418 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6683 2.5216 -0.1589 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6367 2.1499 -1.5484 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2107 3.4591 -0.4337 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8659 2.0288 2.2065 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4330 2.9865 1.8813 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2696 1.3412 2.4982 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8457 -2.9218 1.1982 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4230 0.8043 1.2211 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8310 -0.2892 -1.2440 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9309 1.3818 -0.6707 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1343 -2.0215 0.0691 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2783 -1.6406 1.3478 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6028 -1.4261 1.6612 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8116 0.4663 -0.8951 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1557 -0.7947 1.5642 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5855 0.3241 -0.9169 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5807 0.0363 -1.0254 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5534 -1.2724 -2.4036 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2844 -2.9443 -1.9466 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9838 -2.8396 -0.1682 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4804 1.6784 0.2035 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2972 -2.7066 1.1467 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7997 -3.0512 -0.5213 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2008 -3.8686 0.1890 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1100 -3.0664 -1.1355 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1020 -1.4275 -1.7938 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8901 -2.5949 -2.3342 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2962 -1.5554 1.2133 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6337 -3.2228 -2.3157 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 74 1 0 0 0 0
2 24 1 0 0 0 0
2 35 1 0 0 0 0
3 29 2 0 0 0 0
4 35 1 0 0 0 0
4 41 1 0 0 0 0
5 38 1 0 0 0 0
5 40 1 0 0 0 0
6 37 1 0 0 0 0
6 88 1 0 0 0 0
7 36 2 0 0 0 0
8 39 1 0 0 0 0
8 95 1 0 0 0 0
9 42 1 0 0 0 0
9 96 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 17 1 0 0 0 0
11 12 1 0 0 0 0
11 14 1 0 0 0 0
11 15 1 0 0 0 0
12 45 1 0 0 0 0
12 46 1 0 0 0 0
13 19 1 0 0 0 0
13 21 1 0 0 0 0
13 47 1 0 0 0 0
14 16 1 0 0 0 0
14 22 2 0 0 0 0
15 20 1 0 0 0 0
15 48 1 0 0 0 0
16 18 1 0 0 0 0
16 26 1 0 0 0 0
16 27 1 0 0 0 0
17 23 1 0 0 0 0
17 49 1 0 0 0 0
17 50 1 0 0 0 0
18 20 1 0 0 0 0
18 25 1 0 0 0 0
18 28 1 0 0 0 0
19 24 1 0 0 0 0
19 30 1 0 0 0 0
19 31 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
21 22 1 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
22 55 1 0 0 0 0
23 24 1 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
24 58 1 0 0 0 0
25 29 1 0 0 0 0
25 32 1 0 0 0 0
25 59 1 0 0 0 0
26 29 1 0 0 0 0
26 60 1 0 0 0 0
26 61 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
28 67 1 0 0 0 0
30 68 1 0 0 0 0
30 69 1 0 0 0 0
30 70 1 0 0 0 0
31 71 1 0 0 0 0
31 72 1 0 0 0 0
31 73 1 0 0 0 0
32 33 1 0 0 0 0
32 34 1 0 0 0 0
32 75 1 0 0 0 0
33 36 1 0 0 0 0
33 76 1 0 0 0 0
33 77 1 0 0 0 0
34 78 1 0 0 0 0
34 79 1 0 0 0 0
34 80 1 0 0 0 0
35 37 1 0 0 0 0
35 81 1 0 0 0 0
36 38 1 0 0 0 0
37 39 1 0 0 0 0
37 82 1 0 0 0 0
38 40 1 0 0 0 0
38 83 1 0 0 0 0
39 42 1 0 0 0 0
39 84 1 0 0 0 0
40 43 1 0 0 0 0
40 44 1 0 0 0 0
41 42 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
43 89 1 0 0 0 0
43 90 1 0 0 0 0
43 91 1 0 0 0 0
44 92 1 0 0 0 0
44 93 1 0 0 0 0
44 94 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,3R,6S,8R,12R,15R,16R,18S)-15-[(2R)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-oxobutan-2-yl]-18-hydroxy-7,7,12,16-tetramethyl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxypentacyclo[9.7.0.01,3.03,8.012,16]octadec-10-en-14-one
4.2 InChl
InChI=1S/C35H52O9/c1-17(12-18(36)28-31(4,5)44-28)25-19(37)13-32(6)22-9-8-21-30(2,3)24(43-29-27(41)26(40)20(38)15-42-29)10-11-34(21)16-35(22,34)23(39)14-33(25,32)7/h9,17,20-21,23-29,38-41H,8,10-16H2,1-7H3/t17-,20-,21+,23+,24+,25+,26+,27-,28+,29+,32+,33-,34-,35+/m1/s1
4.3 InChlKey
PYBFXJMIKJNNAJ-GLWILYKISA-N
4.4 Canonical SMILES
CC(CC(=O)C1C(O1)(C)C)C2C(=O)CC3(C2(CC(C45C3=CCC6C4(C5)CCC(C6(C)C)OC7C(C(C(CO7)O)O)O)O)C)C
4.5 lsomeric SMILES
C[C@H](CC(=O)[C@H]1C(O1)(C)C)[C@H]2C(=O)C[C@@]3([C@@]2(C[C@@H]([C@]45C3=CC[C@@H]6[C@]4(C5)CC[C@@H](C6(C)C)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)O)C)C
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
