3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 55 0 1 0 0 0 0 0999 V2000
0.4491 4.1562 -0.9681 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.7792 0.7651 0.3257 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8417 -0.8987 0.1340 O 0 5 0 0 0 0 0 0 0 0 0 0
-0.5303 -2.0745 0.7479 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9778 3.0414 0.2265 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7503 -1.7085 -0.7830 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0821 2.2271 1.8848 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3833 -2.7602 -1.2823 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6245 -0.3912 -0.2264 N 0 3 1 0 0 0 0 0 0 0 0 0
2.5191 -0.9047 0.7086 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8137 0.3494 1.2370 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6233 1.1108 -0.0945 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9427 1.3740 1.2384 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2215 -0.8918 -1.6045 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7180 -1.8794 -0.1019 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1219 -1.8763 -1.3778 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6995 -2.7802 0.5050 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9525 0.7865 -0.7312 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1157 2.0446 -0.3140 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6005 0.0294 0.4991 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7937 -1.5053 0.2538 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0974 1.7104 0.7742 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9832 1.1470 -1.8168 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5031 -2.1850 -0.2067 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3647 2.6764 -1.4951 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9135 0.6830 0.9689 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3061 -2.2457 1.4984 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0484 -1.4149 1.5240 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3882 0.1746 2.2314 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0456 1.5353 -0.9207 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6559 1.4688 -0.1376 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6357 1.1774 2.0645 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5993 2.4099 1.3034 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1034 -1.3547 -2.0571 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8798 -0.0520 -2.2143 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7192 -2.5111 -2.1538 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5265 -3.6698 -0.1128 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0596 -3.1482 1.4720 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2414 0.0975 -1.2030 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9036 0.1077 1.3419 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5914 2.0095 -1.5248 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6702 0.3351 -2.0517 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4827 1.3993 -2.7572 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7257 0.5327 0.2510 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8007 1.7571 1.1300 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2372 0.2656 1.9277 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0495 2.9940 -2.2848 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3825 2.0040 -1.9275 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3504 -1.9966 1.7137 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6981 -2.0261 2.3821 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2825 -3.3307 1.3389 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4528 3.8434 0.3900 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3065 -1.5888 -1.6390 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
2 11 1 0 0 0 0
2 22 1 0 0 0 0
3 9 1 0 0 0 0
4 17 1 0 0 0 0
4 24 1 0 0 0 0
5 19 1 0 0 0 0
5 52 1 0 0 0 0
6 21 1 0 0 0 0
6 53 1 0 0 0 0
7 22 2 0 0 0 0
8 24 2 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 14 1 0 0 0 0
10 11 1 0 0 0 0
10 15 1 0 0 0 0
10 28 1 0 0 0 0
11 13 1 0 0 0 0
11 29 1 0 0 0 0
12 13 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 16 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
16 36 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
18 23 1 0 0 0 0
18 39 1 0 0 0 0
19 22 1 0 0 0 0
19 25 1 0 0 0 0
20 21 1 0 0 0 0
20 26 1 0 0 0 0
20 40 1 0 0 0 0
21 24 1 0 0 0 0
21 27 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
23 43 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
26 44 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
27 51 1 0 0 0 0
M CHG 2 3 -1 9 1
4. 国际命名与标识
4.1 IUPAC Name
(1R,4R,5R,6R,7R,17R)-4-(chloromethyl)-4,7-dihydroxy-5,6,7-trimethyl-14-oxido-2,9-dioxa-14-azoniatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione
4.2 InChl
InChI=1S/C18H26ClNO7/c1-10-11(2)18(24,9-19)16(22)27-13-5-7-20(25)6-4-12(14(13)20)8-26-15(21)17(10,3)23/h4,10-11,13-14,23-24H,5-9H2,1-3H3/t10-,11-,13-,14-,17-,18-,20?/m1/s1
4.3 InChlKey
UHJFDRHZOBLJTP-RYCCMMSXSA-N
4.4 Canonical SMILES
CC1C(C(C(=O)OC2CC[N+]3(C2C(=CC3)COC(=O)C1(C)O)[O-])(CCl)O)C
4.5 lsomeric SMILES
C[C@@H]1[C@H]([C@@](C(=O)O[C@@H]2CC[N+]3([C@@H]2C(=CC3)COC(=O)[C@]1(C)O)[O-])(CCl)O)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
