3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
74 80 0 1 0 0 0 0 0999 V2000
-4.4627 1.3010 -1.0856 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0522 -0.3658 1.1023 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7114 -0.7716 -1.1270 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0924 2.2424 -0.7289 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3872 -2.6623 0.9283 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9167 -0.1208 -0.0492 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2049 -1.0646 -2.1223 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7587 1.4394 -0.5437 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7950 1.5168 -0.2118 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4290 2.0598 0.2271 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8258 -0.0221 0.0450 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4171 0.2048 -0.1384 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2070 -0.7241 -0.3269 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9351 2.2286 0.0983 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7935 -0.0795 -0.2761 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2482 1.6461 0.2796 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9109 2.2131 0.5740 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5852 -0.7057 -0.6138 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1598 3.5625 0.1530 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3788 3.6812 0.1333 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2910 1.7254 1.5313 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6847 1.7205 -2.0765 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7756 -0.4329 0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2509 0.1861 1.6594 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2256 -1.2608 -1.7760 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3486 -1.9642 0.6010 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6110 2.3063 2.0572 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7851 -1.7003 0.7836 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4940 -0.5947 1.2368 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6856 -2.3944 1.0778 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1587 -0.9797 -2.4161 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2577 -2.0461 1.0161 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4960 -2.3829 -0.2532 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9096 -1.1508 -0.9425 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8407 -2.9285 2.1412 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4106 -3.6821 -0.9608 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9510 1.7087 -1.2792 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3509 1.7986 1.2921 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6999 -0.1445 1.1324 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0455 2.1459 0.8127 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9259 3.2829 0.3356 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7269 2.1300 1.6521 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5566 -1.7645 -0.3306 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8482 -0.6758 -1.6647 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5830 4.0901 1.0143 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5906 4.0083 -0.7502 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6992 4.2604 -0.7413 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7276 4.2372 1.0098 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5116 2.0938 2.2122 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5746 1.3929 -2.6214 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2430 1.3818 -2.5423 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6692 2.8014 -2.2647 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1971 -0.6328 -0.9895 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4616 0.2684 0.4945 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1447 -0.0188 2.7343 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9917 -0.4707 -2.4980 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2132 -1.6549 -2.0428 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5241 -2.0898 -1.9206 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2702 1.3323 -1.0118 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4692 2.0267 1.4393 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8037 1.9553 3.0769 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5732 3.3995 2.0918 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7464 -2.0662 1.1332 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3218 -0.4311 1.9357 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7431 -3.3073 1.6603 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0001 -1.0525 -3.1140 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4745 -0.3102 -2.9183 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7207 -1.9870 -2.4397 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5537 -2.8468 2.9680 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7948 -3.9816 1.8512 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8510 -2.6440 2.5111 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7249 -3.6125 -1.8109 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0505 -4.4858 -0.3133 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3955 -3.9738 -1.3390 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 16 1 0 0 0 0
2 15 1 0 0 0 0
2 24 1 0 0 0 0
3 15 1 0 0 0 0
3 31 1 0 0 0 0
4 14 1 0 0 0 0
4 59 1 0 0 0 0
5 26 2 0 0 0 0
6 29 1 0 0 0 0
6 34 1 0 0 0 0
7 34 2 0 0 0 0
8 10 1 0 0 0 0
8 14 1 0 0 0 0
8 15 1 0 0 0 0
8 22 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 17 1 0 0 0 0
9 37 1 0 0 0 0
10 19 1 0 0 0 0
10 38 1 0 0 0 0
11 13 1 0 0 0 0
11 18 1 0 0 0 0
11 39 1 0 0 0 0
12 13 1 0 0 0 0
12 16 1 0 0 0 0
12 23 1 0 0 0 0
13 25 1 0 0 0 0
13 26 1 0 0 0 0
14 20 1 0 0 0 0
14 21 1 0 0 0 0
15 18 1 0 0 0 0
16 17 1 0 0 0 0
16 40 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 20 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
21 24 1 0 0 0 0
21 27 1 0 0 0 0
21 49 1 0 0 0 0
22 50 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
23 28 1 0 0 0 0
23 53 1 0 0 0 0
23 54 1 0 0 0 0
24 29 1 0 0 0 0
24 55 1 0 0 0 0
25 56 1 0 0 0 0
25 57 1 0 0 0 0
25 58 1 0 0 0 0
26 30 1 0 0 0 0
27 60 1 0 0 0 0
27 61 1 0 0 0 0
27 62 1 0 0 0 0
28 30 2 0 0 0 0
28 63 1 0 0 0 0
29 32 1 0 0 0 0
29 64 1 0 0 0 0
30 65 1 0 0 0 0
31 66 1 0 0 0 0
31 67 1 0 0 0 0
31 68 1 0 0 0 0
32 33 2 0 0 0 0
32 35 1 0 0 0 0
33 34 1 0 0 0 0
33 36 1 0 0 0 0
35 69 1 0 0 0 0
35 70 1 0 0 0 0
35 71 1 0 0 0 0
36 72 1 0 0 0 0
36 73 1 0 0 0 0
36 74 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,2S,4R,6S,11R,12S,14S,16R,17R,18R,21S)-16-[(2R)-3,4-dimethyl-5-oxo-2H-furan-2-yl]-18-hydroxy-14-methoxy-11,17,21-trimethyl-5,15-dioxahexacyclo[12.6.1.02,12.04,6.06,11.018,21]henicos-8-en-10-one
4.2 InChl
InChI=1S/C29H38O7/c1-14-15(2)24(31)34-22(14)23-16(3)27(32)11-9-18-17-12-21-28(35-21)10-7-8-20(30)25(28,4)19(17)13-29(33-6,36-23)26(18,27)5/h7-8,16-19,21-23,32H,9-13H2,1-6H3/t16-,17+,18+,19+,21-,22-,23-,25+,26+,27-,28-,29+/m1/s1
4.3 InChlKey
QIJHEWJNNHEKDC-RPIMOQHSSA-N
4.4 Canonical SMILES
C[C@@H]1[C@@H](O[C@]2(C[C@H]3[C@@H](C[C@@H]4[C@]5([C@@]3(C(=O)C=CC5)C)O4)[C@H]6[C@]2([C@]1(CC6)O)C)OC)[C@H]7C(=C(C(=O)O7)C)C
4.5 lsomeric SMILES
-
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
